(2S)-2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid

C31H32F3N3O4S — CID 11387830

IUPAC(2S)-2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCCCCCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)N(C)[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C31H32F3N3O4S/c1-3-4-6-9-22-12-14-24(15-13-22)27-21-29(31(32,33)34)35-37(27)25-16-18-26(19-17-25)42(40,41)36(2)28(30(38)39)20-23-10-7-5-8-11-23/h5,7-8,10-19,21,28H,3-4,6,9,20H2,1-2H3,(H,38,39)/t28-/m0/s1
InChIKeyRQDQPMLFGZGDCD-NDEPHWFRSA-N
MW599.68 g/mol
LogP6.61
Rot. Bonds12

About (2S)-2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid

(2S)-2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 11387830) has the molecular formula C31H32F3N3O4S and a molecular weight of 599.68 g/mol. Its IUPAC name is (2S)-2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID11387830
Molecular FormulaC31H32F3N3O4S
Molecular Weight599.68 g/mol
Exact Mass599.21
IUPAC Name(2S)-2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCCCCCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)N(C)[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C31H32F3N3O4S/c1-3-4-6-9-22-12-14-24(15-13-22)27-21-29(31(32,33)34)35-37(27)25-16-18-26(19-17-25)42(40,41)36(2)28(30(38)39)20-23-10-7-5-8-11-23/h5,7-8,10-19,21,28H,3-4,6,9,20H2,1-2H3,(H,38,39)/t28-/m0/s1
InChIKeyRQDQPMLFGZGDCD-NDEPHWFRSA-N
XLogP6.61
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.68
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 11387830) is (2S)-2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid is CCCCCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)N(C)[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is RQDQPMLFGZGDCD-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H32F3N3O4S/c1-3-4-6-9-22-12-14-24(15-13-22)27-21-29(31(32,33)34)35-37(27)25-16-18-26(19-17-25)42(40,41)36(2)28(30(38)39)20-23-10-7-5-8-11-23/h5,7-8,10-19,21,28H,3-4,6,9,20H2,1-2H3,(H,38,39)/t28-/m0/s1.
What are the key properties of (2S)-2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
(2S)-2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 599.68 g/mol, XLogP of 6.61, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 11387830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).