3-[[3-[[4-ethoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

C33H30F3N3O5S — CID 66588080

IUPAC3-[[3-[[4-ethoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESCCOc1ccc(NC(=O)c2cccc(CSCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C33H30F3N3O5S/c1-2-44-26-9-10-28(39-32(43)23-7-3-6-22(15-23)20-45-14-12-30(40)41)27(18-26)29-17-24(11-13-37-29)31(42)38-19-21-5-4-8-25(16-21)33(34,35)36/h3-11,13,15-18H,2,12,14,19-20H2,1H3,(H,38,42)(H,39,43)(H,40,41)
InChIKeyJOXJWIIVMMWOQR-UHFFFAOYSA-N
MW637.68 g/mol
LogP7.06
Rot. Bonds13

About 3-[[3-[[4-ethoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

3-[[3-[[4-ethoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 66588080) has the molecular formula C33H30F3N3O5S and a molecular weight of 637.68 g/mol. Its IUPAC name is 3-[[3-[[4-ethoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[4-ethoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
PubChem CID66588080
Molecular FormulaC33H30F3N3O5S
Molecular Weight637.68 g/mol
Exact Mass637.19
IUPAC Name3-[[3-[[4-ethoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESCCOc1ccc(NC(=O)c2cccc(CSCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C33H30F3N3O5S/c1-2-44-26-9-10-28(39-32(43)23-7-3-6-22(15-23)20-45-14-12-30(40)41)27(18-26)29-17-24(11-13-37-29)31(42)38-19-21-5-4-8-25(16-21)33(34,35)36/h3-11,13,15-18H,2,12,14,19-20H2,1H3,(H,38,42)(H,39,43)(H,40,41)
InChIKeyJOXJWIIVMMWOQR-UHFFFAOYSA-N
XLogP7.06
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.68
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(S)-2-{[4-Benzyl-2''-methyl-5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid
CID 10602545
(S)-2-{[2''-Methyl-4-phenethyl-5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid
CID 10745325
[4-(3-Pyridyloxymethyl)-2-(2-trifluoromethylphenyl)benzoyl]methionine
CID 10839225
(2S)-2-[[4-[(E)-2-[4-[(3,5-difluorophenyl)methoxy]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 44375409
4-(3-Pyridyloxymethyl)-5-(4-methylphenyl)-2-(2-methylphenyl)benzoyl Methionine
CID 10626280
(S)-2-{[3''-Methoxy-5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid
CID 10695521
(S)-2-{[4-Cyclohexylmethyl-2''-methyl-5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid
CID 10792682
N-[(3-methoxyphenyl)methyl]-2-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 44527388
N-ethyl-4-ethylsulfanyl-6-phenylmethoxyquinoline-3-carboxamide
CID 145957214
N-[(3-methoxyphenyl)methyl]-2-[4-[(2-phenoxyethylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 44527390
4-ethylsulfanyl-N-(2-hydroxyethyl)-6-phenylmethoxyquinoline-3-carboxamide
CID 145954783
N-[2-(benzylcarbamoyl)-4-propoxyphenyl]quinoline-8-carboxamide
CID 172453193

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[4-ethoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[[4-ethoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (CID 66588080) is 3-[[3-[[4-ethoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[[4-ethoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[[4-ethoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is CCOc1ccc(NC(=O)c2cccc(CSCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 3-[[3-[[4-ethoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is JOXJWIIVMMWOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N3O5S/c1-2-44-26-9-10-28(39-32(43)23-7-3-6-22(15-23)20-45-14-12-30(40)41)27(18-26)29-17-24(11-13-37-29)31(42)38-19-21-5-4-8-25(16-21)33(34,35)36/h3-11,13,15-18H,2,12,14,19-20H2,1H3,(H,38,42)(H,39,43)(H,40,41).
What are the key properties of 3-[[3-[[4-ethoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[[4-ethoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 637.68 g/mol, XLogP of 7.06, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[4-ethoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 66588080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).