(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[(3R)-4-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide

C28H34Cl2FN3O2 — CID 45137581

IUPAC(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[(3R)-4-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide
SMILESC[C@@H](CO)CCNC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C28H34Cl2FN3O2/c1-17(15-35)12-13-33-26(36)25-23(20-6-5-7-21(30)24(20)31)28(16-32,18-8-10-19(29)11-9-18)22(34-25)14-27(2,3)4/h5-11,17,22-23,25,34-35H,12-15H2,1-4H3,(H,33,36)/t17-,22+,23+,25-,28+/m1/s1
InChIKeyAZRHOZXJDHJHSL-CSDCZRMASA-N
MW534.50 g/mol
LogP5.59
Rot. Bonds8

About (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[(3R)-4-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[(3R)-4-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide (PubChem CID 45137581) has the molecular formula C28H34Cl2FN3O2 and a molecular weight of 534.50 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[(3R)-4-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[(3R)-4-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide
PubChem CID45137581
Molecular FormulaC28H34Cl2FN3O2
Molecular Weight534.50 g/mol
Exact Mass533.20
IUPAC Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[(3R)-4-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide
SMILESC[C@@H](CO)CCNC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C28H34Cl2FN3O2/c1-17(15-35)12-13-33-26(36)25-23(20-6-5-7-21(30)24(20)31)28(16-32,18-8-10-19(29)11-9-18)22(34-25)14-27(2,3)4/h5-11,17,22-23,25,34-35H,12-15H2,1-4H3,(H,33,36)/t17-,22+,23+,25-,28+/m1/s1
InChIKeyAZRHOZXJDHJHSL-CSDCZRMASA-N
XLogP5.59
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[(3R)-4-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(3r,4r,5s)-3-(3-Chlorophenyl)-4-(4-Chlorophenyl)-4-Cyano-N-[(3s)-3,4-Dihydroxybutyl]-5-(2,2-Dimethylpropyl)-D-Prolinamide
CID 45139212
(3s,4r,5s)-3-(3-Chloro-2-Fluorophenyl)-4-(4-Chloro-2-Fluorophenyl)-4-Cyano-N-[(3s)-3,4-Dihydroxybutyl]-5-(2,2-Dimethylpropyl)-D-Prolinamide
CID 59249286
2,2-Bis(4-chlorophenyl)-N-[2-({2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]acetamide
CID 44560279
N-[(2R)-3-(4-chlorophenyl)-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 56683608
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-carboxamide
CID 78225559
(2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide
CID 90667273
(2R,3S,4R,5S)-3-(3-chloro-5-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 90667274
2,2-bis(4-chlorophenyl)-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 70693949
(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-carboxamide
CID 78225442
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 177375008
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[(1-methylcyclohexyl)methyl]pyrrolidine-2-carboxamide
CID 45137139
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 45137430

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[(3R)-4-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[(3R)-4-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide (CID 45137581) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[(3R)-4-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[(3R)-4-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[(3R)-4-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide is C[C@@H](CO)CCNC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[(3R)-4-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide?
The InChIKey is AZRHOZXJDHJHSL-CSDCZRMASA-N. The full InChI is InChI=1S/C28H34Cl2FN3O2/c1-17(15-35)12-13-33-26(36)25-23(20-6-5-7-21(30)24(20)31)28(16-32,18-8-10-19(29)11-9-18)22(34-25)14-27(2,3)4/h5-11,17,22-23,25,34-35H,12-15H2,1-4H3,(H,33,36)/t17-,22+,23+,25-,28+/m1/s1.
What are the key properties of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[(3R)-4-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide?
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[(3R)-4-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide has a molecular weight of 534.50 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[(3R)-4-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45137581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).