(2S)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid

C27H19F6N3O4 — CID 58717776

IUPAC(2S)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)C(=O)O)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C27H19F6N3O4/c28-26(29,30)23-21(15-34-36(23)19-4-2-1-3-5-19)24(37)35-22(25(38)39)14-16-6-8-17(9-7-16)18-10-12-20(13-11-18)40-27(31,32)33/h1-13,15,22H,14H2,(H,35,37)(H,38,39)/t22-/m0/s1
InChIKeyKZJWURWQLHVROX-QFIPXVFZSA-N
MW563.45 g/mol
LogP5.88
Rot. Bonds8

About (2S)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid

(2S)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid (PubChem CID 58717776) has the molecular formula C27H19F6N3O4 and a molecular weight of 563.45 g/mol. Its IUPAC name is (2S)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
PubChem CID58717776
Molecular FormulaC27H19F6N3O4
Molecular Weight563.45 g/mol
Exact Mass563.13
IUPAC Name(2S)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)C(=O)O)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C27H19F6N3O4/c28-26(29,30)23-21(15-34-36(23)19-4-2-1-3-5-19)24(37)35-22(25(38)39)14-16-6-8-17(9-7-16)18-10-12-20(13-11-18)40-27(31,32)33/h1-13,15,22H,14H2,(H,35,37)(H,38,39)/t22-/m0/s1
InChIKeyKZJWURWQLHVROX-QFIPXVFZSA-N
XLogP5.88
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.45
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58718049
methyl 2-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 86592794
2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 119165926
1-phenyl-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146123353
2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propanoic acid
CID 175244826
1-(4-chlorophenyl)-N-[(2S,3R)-3-hydroxy-4-phenylbutan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 97238123
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 24572981
2-[[4-(4-chlorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 69018610
(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718059
1-phenyl-N-[(2R)-1-piperidin-1-ylpropan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 129402287
(2S)-2-[[4-(4-fluorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 71422155
N-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2807979

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid (CID 58717776) is (2S)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)C(=O)O)c1cnn(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of (2S)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid?
The InChIKey is KZJWURWQLHVROX-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H19F6N3O4/c28-26(29,30)23-21(15-34-36(23)19-4-2-1-3-5-19)24(37)35-22(25(38)39)14-16-6-8-17(9-7-16)18-10-12-20(13-11-18)40-27(31,32)33/h1-13,15,22H,14H2,(H,35,37)(H,38,39)/t22-/m0/s1.
What are the key properties of (2S)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid?
(2S)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid has a molecular weight of 563.45 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 58717776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).