2-amino-3-(trifluoromethyl)benzoic acid;methyl 6-[3-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate

C33H34F6N4O6 — CID 123638897

IUPAC2-amino-3-(trifluoromethyl)benzoic acid;methyl 6-[3-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CC(=O)C(CC2CCCCC2)NC(=O)c2cccc(C(F)(F)F)c2N)nc1.Nc1c(C(=O)O)cccc1C(F)(F)F
InChIInChI=1S/C25H28F3N3O4.C8H6F3NO2/c1-35-24(34)16-10-11-17(30-14-16)13-21(32)20(12-15-6-3-2-4-7-15)31-23(33)18-8-5-9-19(22(18)29)25(26,27)28;9-8(10,11)5-3-1-2-4(6(5)12)7(13)14/h5,8-11,14-15,20H,2-4,6-7,12-13,29H2,1H3,(H,31,33);1-3H,12H2,(H,13,14)
InChIKeyLGGVDTSODFFOIP-UHFFFAOYSA-N
MW696.65 g/mol
LogP6.34
Rot. Bonds9

About 2-amino-3-(trifluoromethyl)benzoic acid;methyl 6-[3-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate

2-amino-3-(trifluoromethyl)benzoic acid;methyl 6-[3-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate (PubChem CID 123638897) has the molecular formula C33H34F6N4O6 and a molecular weight of 696.65 g/mol. Its IUPAC name is 2-amino-3-(trifluoromethyl)benzoic acid;methyl 6-[3-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name2-amino-3-(trifluoromethyl)benzoic acid;methyl 6-[3-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate
PubChem CID123638897
Molecular FormulaC33H34F6N4O6
Molecular Weight696.65 g/mol
Exact Mass696.24
IUPAC Name2-amino-3-(trifluoromethyl)benzoic acid;methyl 6-[3-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CC(=O)C(CC2CCCCC2)NC(=O)c2cccc(C(F)(F)F)c2N)nc1.Nc1c(C(=O)O)cccc1C(F)(F)F
InChIInChI=1S/C25H28F3N3O4.C8H6F3NO2/c1-35-24(34)16-10-11-17(30-14-16)13-21(32)20(12-15-6-3-2-4-7-15)31-23(33)18-8-5-9-19(22(18)29)25(26,27)28;9-8(10,11)5-3-1-2-4(6(5)12)7(13)14/h5,8-11,14-15,20H,2-4,6-7,12-13,29H2,1H3,(H,31,33);1-3H,12H2,(H,13,14)
InChIKeyLGGVDTSODFFOIP-UHFFFAOYSA-N
XLogP6.34
TPSA174.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.65
LogP ≤ 56.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(trifluoromethyl)benzoic acid;methyl 6-[3-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate?
The IUPAC name of 2-amino-3-(trifluoromethyl)benzoic acid;methyl 6-[3-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate (CID 123638897) is 2-amino-3-(trifluoromethyl)benzoic acid;methyl 6-[3-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate.
What is the SMILES notation for 2-amino-3-(trifluoromethyl)benzoic acid;methyl 6-[3-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate?
The canonical SMILES for 2-amino-3-(trifluoromethyl)benzoic acid;methyl 6-[3-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate is COC(=O)c1ccc(CC(=O)C(CC2CCCCC2)NC(=O)c2cccc(C(F)(F)F)c2N)nc1.Nc1c(C(=O)O)cccc1C(F)(F)F.
What is the InChIKey of 2-amino-3-(trifluoromethyl)benzoic acid;methyl 6-[3-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate?
The InChIKey is LGGVDTSODFFOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O4.C8H6F3NO2/c1-35-24(34)16-10-11-17(30-14-16)13-21(32)20(12-15-6-3-2-4-7-15)31-23(33)18-8-5-9-19(22(18)29)25(26,27)28;9-8(10,11)5-3-1-2-4(6(5)12)7(13)14/h5,8-11,14-15,20H,2-4,6-7,12-13,29H2,1H3,(H,31,33);1-3H,12H2,(H,13,14).
What are the key properties of 2-amino-3-(trifluoromethyl)benzoic acid;methyl 6-[3-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate?
2-amino-3-(trifluoromethyl)benzoic acid;methyl 6-[3-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate has a molecular weight of 696.65 g/mol, XLogP of 6.34, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(trifluoromethyl)benzoic acid;methyl 6-[3-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate is sourced from PubChem (CID 123638897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).