(2R)-N-(3-methylsulfonyl-4-phenylphenyl)-3-phenyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanamide

C29H24F3N3O4S — CID 142662835

IUPAC(2R)-N-(3-methylsulfonyl-4-phenylphenyl)-3-phenyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanamide
SMILESCS(=O)(=O)c1cc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)Nc2ccc(F)c(F)c2F)ccc1-c1ccccc1
InChIInChI=1S/C29H24F3N3O4S/c1-40(38,39)25-17-20(12-13-21(25)19-10-6-3-7-11-19)33-28(36)24(16-18-8-4-2-5-9-18)35-29(37)34-23-15-14-22(30)26(31)27(23)32/h2-15,17,24H,16H2,1H3,(H,33,36)(H2,34,35,37)/t24-/m1/s1
InChIKeyKCHFVJBNPGYMKT-XMMPIXPASA-N
MW567.59 g/mol
LogP5.55
Rot. Bonds8

About (2R)-N-(3-methylsulfonyl-4-phenylphenyl)-3-phenyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanamide

(2R)-N-(3-methylsulfonyl-4-phenylphenyl)-3-phenyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanamide (PubChem CID 142662835) has the molecular formula C29H24F3N3O4S and a molecular weight of 567.59 g/mol. Its IUPAC name is (2R)-N-(3-methylsulfonyl-4-phenylphenyl)-3-phenyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-methylsulfonyl-4-phenylphenyl)-3-phenyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanamide
PubChem CID142662835
Molecular FormulaC29H24F3N3O4S
Molecular Weight567.59 g/mol
Exact Mass567.14
IUPAC Name(2R)-N-(3-methylsulfonyl-4-phenylphenyl)-3-phenyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanamide
SMILESCS(=O)(=O)c1cc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)Nc2ccc(F)c(F)c2F)ccc1-c1ccccc1
InChIInChI=1S/C29H24F3N3O4S/c1-40(38,39)25-17-20(12-13-21(25)19-10-6-3-7-11-19)33-28(36)24(16-18-8-4-2-5-9-18)35-29(37)34-23-15-14-22(30)26(31)27(23)32/h2-15,17,24H,16H2,1H3,(H,33,36)(H2,34,35,37)/t24-/m1/s1
InChIKeyKCHFVJBNPGYMKT-XMMPIXPASA-N
XLogP5.55
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.59
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(benzenesulfonamido)-3-phenyl-N-(2,3,4-trifluorophenyl)propanamide
CID 92645963
3-phenyl-N-(2,3,4-trifluorophenyl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 43870719
(2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2,3,4-trifluorophenyl)propanamide
CID 28538818
2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenyl-N-(2,3,4-trifluorophenyl)propanamide
CID 43871602
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-(2,3,4-trifluorophenyl)propanamide
CID 28539595
1-(4-phenylphenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108867200
ethyl 2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate
CID 69009368
2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-(2,3,4-trifluorophenyl)propanamide
CID 43889132
N-[4-(2-methylsulfonylphenyl)phenyl]-2-(phenylcarbamoylamino)hexanamide
CID 10184271
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4551289
2-[(4-bromo-2-fluorophenyl)carbamoylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 78098636
tert-butyl N-[5-[(2-benzamido-3-phenylpropanoyl)amino]-2-fluorophenyl]carbamate
CID 55967903

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-methylsulfonyl-4-phenylphenyl)-3-phenyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanamide?
The IUPAC name of (2R)-N-(3-methylsulfonyl-4-phenylphenyl)-3-phenyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanamide (CID 142662835) is (2R)-N-(3-methylsulfonyl-4-phenylphenyl)-3-phenyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanamide.
What is the SMILES notation for (2R)-N-(3-methylsulfonyl-4-phenylphenyl)-3-phenyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanamide?
The canonical SMILES for (2R)-N-(3-methylsulfonyl-4-phenylphenyl)-3-phenyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanamide is CS(=O)(=O)c1cc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)Nc2ccc(F)c(F)c2F)ccc1-c1ccccc1.
What is the InChIKey of (2R)-N-(3-methylsulfonyl-4-phenylphenyl)-3-phenyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanamide?
The InChIKey is KCHFVJBNPGYMKT-XMMPIXPASA-N. The full InChI is InChI=1S/C29H24F3N3O4S/c1-40(38,39)25-17-20(12-13-21(25)19-10-6-3-7-11-19)33-28(36)24(16-18-8-4-2-5-9-18)35-29(37)34-23-15-14-22(30)26(31)27(23)32/h2-15,17,24H,16H2,1H3,(H,33,36)(H2,34,35,37)/t24-/m1/s1.
What are the key properties of (2R)-N-(3-methylsulfonyl-4-phenylphenyl)-3-phenyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanamide?
(2R)-N-(3-methylsulfonyl-4-phenylphenyl)-3-phenyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanamide has a molecular weight of 567.59 g/mol, XLogP of 5.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-methylsulfonyl-4-phenylphenyl)-3-phenyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanamide is sourced from PubChem (CID 142662835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).