4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid

C126H147F9N12O18 — CID 162237630

IUPAC4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid
SMILESCC(C)c1ccc(N(CC(F)(F)F)c2ccc(C(=O)O)cc2)cc1OCC1CC1.CC(C)c1ccc(N(CC(F)(F)F)c2ccc(C(=O)O)nc2)cc1OCC1CC1.CC(C)c1ccc(N(CC(F)(F)F)c2ncc(C(=O)O)cn2)cc1OCC1CC1.CCN(c1ccc(C(=O)O)cc1)c1ccc(C(C)C)c(OCC2CC2)c1.CCN(c1ccc(C(=O)O)nc1)c1ccc(C(C)C)c(OCC2CC2)c1.CCN(c1ccc(C(C)C)c(OCC2CC2)c1)c1ncc(C(=O)O)cn1
InChIInChI=1S/C22H24F3NO3.C22H27NO3.C21H23F3N2O3.C21H26N2O3.C20H22F3N3O3.C20H25N3O3/c1-14(2)19-10-9-18(11-20(19)29-12-15-3-4-15)26(13-22(23,24)25)17-7-5-16(6-8-17)21(27)28;1-4-23(18-9-7-17(8-10-18)22(24)25)19-11-12-20(15(2)3)21(13-19)26-14-16-5-6-16;1-13(2)17-7-5-15(9-19(17)29-11-14-3-4-14)26(12-21(22,23)24)16-6-8-18(20(27)28)25-10-16;1-4-23(17-8-10-19(21(24)25)22-12-17)16-7-9-18(14(2)3)20(11-16)26-13-15-5-6-15;1-12(2)16-6-5-15(7-17(16)29-10-13-3-4-13)26(11-20(21,22)23)19-24-8-14(9-25-19)18(27)28;1-4-23(20-21-10-15(11-22-20)19(24)25)16-7-8-17(13(2)3)18(9-16)26-12-14-5-6-14/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,27,28);7-13,15-16H,4-6,14H2,1-3H3,(H,24,25);5-10,13-14H,3-4,11-12H2,1-2H3,(H,27,28);7-12,14-15H,4-6,13H2,1-3H3,(H,24,25);5-9,12-13H,3-4,10-11H2,1-2H3,(H,27,28);7-11,13-14H,4-6,12H2,1-3H3,(H,24,25)
InChIKeyZWGVYTQFVGGMPQ-UHFFFAOYSA-N
MW2288.61 g/mol
LogP30.73
Rot. Bonds48

About 4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid

4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid (PubChem CID 162237630) has the molecular formula C126H147F9N12O18 and a molecular weight of 2288.61 g/mol. Its IUPAC name is 4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid
PubChem CID162237630
Molecular FormulaC126H147F9N12O18
Molecular Weight2288.61 g/mol
Exact Mass2287.08
IUPAC Name4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid
SMILESCC(C)c1ccc(N(CC(F)(F)F)c2ccc(C(=O)O)cc2)cc1OCC1CC1.CC(C)c1ccc(N(CC(F)(F)F)c2ccc(C(=O)O)nc2)cc1OCC1CC1.CC(C)c1ccc(N(CC(F)(F)F)c2ncc(C(=O)O)cn2)cc1OCC1CC1.CCN(c1ccc(C(=O)O)cc1)c1ccc(C(C)C)c(OCC2CC2)c1.CCN(c1ccc(C(=O)O)nc1)c1ccc(C(C)C)c(OCC2CC2)c1.CCN(c1ccc(C(C)C)c(OCC2CC2)c1)c1ncc(C(=O)O)cn1
InChIInChI=1S/C22H24F3NO3.C22H27NO3.C21H23F3N2O3.C21H26N2O3.C20H22F3N3O3.C20H25N3O3/c1-14(2)19-10-9-18(11-20(19)29-12-15-3-4-15)26(13-22(23,24)25)17-7-5-16(6-8-17)21(27)28;1-4-23(18-9-7-17(8-10-18)22(24)25)19-11-12-20(15(2)3)21(13-19)26-14-16-5-6-16;1-13(2)17-7-5-15(9-19(17)29-11-14-3-4-14)26(12-21(22,23)24)16-6-8-18(20(27)28)25-10-16;1-4-23(17-8-10-19(21(24)25)22-12-17)16-7-9-18(14(2)3)20(11-16)26-13-15-5-6-15;1-12(2)16-6-5-15(7-17(16)29-10-13-3-4-13)26(11-20(21,22)23)19-24-8-14(9-25-19)18(27)28;1-4-23(20-21-10-15(11-22-20)19(24)25)16-7-8-17(13(2)3)18(9-16)26-12-14-5-6-14/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,27,28);7-13,15-16H,4-6,14H2,1-3H3,(H,24,25);5-10,13-14H,3-4,11-12H2,1-2H3,(H,27,28);7-12,14-15H,4-6,13H2,1-3H3,(H,24,25);5-9,12-13H,3-4,10-11H2,1-2H3,(H,27,28);7-11,13-14H,4-6,12H2,1-3H3,(H,24,25)
InChIKeyZWGVYTQFVGGMPQ-UHFFFAOYSA-N
XLogP30.73
TPSA375.96 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds48
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002288.61
LogP ≤ 530.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze 4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid (CID 162237630) is 4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid is CC(C)c1ccc(N(CC(F)(F)F)c2ccc(C(=O)O)cc2)cc1OCC1CC1.CC(C)c1ccc(N(CC(F)(F)F)c2ccc(C(=O)O)nc2)cc1OCC1CC1.CC(C)c1ccc(N(CC(F)(F)F)c2ncc(C(=O)O)cn2)cc1OCC1CC1.CCN(c1ccc(C(=O)O)cc1)c1ccc(C(C)C)c(OCC2CC2)c1.CCN(c1ccc(C(=O)O)nc1)c1ccc(C(C)C)c(OCC2CC2)c1.CCN(c1ccc(C(C)C)c(OCC2CC2)c1)c1ncc(C(=O)O)cn1.
What is the InChIKey of 4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid?
The InChIKey is ZWGVYTQFVGGMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO3.C22H27NO3.C21H23F3N2O3.C21H26N2O3.C20H22F3N3O3.C20H25N3O3/c1-14(2)19-10-9-18(11-20(19)29-12-15-3-4-15)26(13-22(23,24)25)17-7-5-16(6-8-17)21(27)28;1-4-23(18-9-7-17(8-10-18)22(24)25)19-11-12-20(15(2)3)21(13-19)26-14-16-5-6-16;1-13(2)17-7-5-15(9-19(17)29-11-14-3-4-14)26(12-21(22,23)24)16-6-8-18(20(27)28)25-10-16;1-4-23(17-8-10-19(21(24)25)22-12-17)16-7-9-18(14(2)3)20(11-16)26-13-15-5-6-15;1-12(2)16-6-5-15(7-17(16)29-10-13-3-4-13)26(11-20(21,22)23)19-24-8-14(9-25-19)18(27)28;1-4-23(20-21-10-15(11-22-20)19(24)25)16-7-8-17(13(2)3)18(9-16)26-12-14-5-6-14/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,27,28);7-13,15-16H,4-6,14H2,1-3H3,(H,24,25);5-10,13-14H,3-4,11-12H2,1-2H3,(H,27,28);7-12,14-15H,4-6,13H2,1-3H3,(H,24,25);5-9,12-13H,3-4,10-11H2,1-2H3,(H,27,28);7-11,13-14H,4-6,12H2,1-3H3,(H,24,25).
What are the key properties of 4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid?
4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid has a molecular weight of 2288.61 g/mol, XLogP of 30.73, 48 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 162237630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).