ethyl 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate

C32H26ClF6N3O3 — CID 86674261

IUPACethyl 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2CNc2ccc(-c3ccc(Cl)cc3)cc2)cn1
InChIInChI=1S/C32H26ClF6N3O3/c1-2-45-29(43)13-14-40-30(44)28-12-7-21(17-42-28)25-15-22(31(34,35)36)16-27(32(37,38)39)26(25)18-41-24-10-5-20(6-11-24)19-3-8-23(33)9-4-19/h3-12,15-17,41H,2,13-14,18H2,1H3,(H,40,44)
InChIKeyIQUPNCKHWKGEKO-UHFFFAOYSA-N
MW650.02 g/mol
LogP8.40
Rot. Bonds10

About ethyl 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate

ethyl 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate (PubChem CID 86674261) has the molecular formula C32H26ClF6N3O3 and a molecular weight of 650.02 g/mol. Its IUPAC name is ethyl 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate
PubChem CID86674261
Molecular FormulaC32H26ClF6N3O3
Molecular Weight650.02 g/mol
Exact Mass649.16
IUPAC Nameethyl 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2CNc2ccc(-c3ccc(Cl)cc3)cc2)cn1
InChIInChI=1S/C32H26ClF6N3O3/c1-2-45-29(43)13-14-40-30(44)28-12-7-21(17-42-28)25-15-22(31(34,35)36)16-27(32(37,38)39)26(25)18-41-24-10-5-20(6-11-24)19-3-8-23(33)9-4-19/h3-12,15-17,41H,2,13-14,18H2,1H3,(H,40,44)
InChIKeyIQUPNCKHWKGEKO-UHFFFAOYSA-N
XLogP8.40
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.02
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate (CID 86674261) is ethyl 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2CNc2ccc(-c3ccc(Cl)cc3)cc2)cn1.
What is the InChIKey of ethyl 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate?
The InChIKey is IQUPNCKHWKGEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClF6N3O3/c1-2-45-29(43)13-14-40-30(44)28-12-7-21(17-42-28)25-15-22(31(34,35)36)16-27(32(37,38)39)26(25)18-41-24-10-5-20(6-11-24)19-3-8-23(33)9-4-19/h3-12,15-17,41H,2,13-14,18H2,1H3,(H,40,44).
What are the key properties of ethyl 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate?
ethyl 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate has a molecular weight of 650.02 g/mol, XLogP of 8.40, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 86674261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).