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

C28H34Cl2FN3O2 — CID 45137433

IUPAC(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-hydroxy-2,2-dimethylpropyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC(C)(C)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C28H34Cl2FN3O2/c1-26(2,3)13-21-28(14-32,17-9-11-18(29)12-10-17)22(19-7-6-8-20(30)23(19)31)24(34-21)25(36)33-15-27(4,5)16-35/h6-12,21-22,24,34-35H,13,15-16H2,1-5H3,(H,33,36)/t21-,22-,24+,28-/m0/s1
InChIKeyWHAGMRPGVUOUQH-ROJPAJKQSA-N
MW534.50 g/mol
LogP5.59
Rot. Bonds7

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

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-hydroxy-2,2-dimethylpropyl)pyrrolidine-2-carboxamide (PubChem CID 45137433) 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-(3-hydroxy-2,2-dimethylpropyl)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-(3-hydroxy-2,2-dimethylpropyl)pyrrolidine-2-carboxamide
PubChem CID45137433
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-(3-hydroxy-2,2-dimethylpropyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC(C)(C)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C28H34Cl2FN3O2/c1-26(2,3)13-21-28(14-32,17-9-11-18(29)12-10-17)22(19-7-6-8-20(30)23(19)31)24(34-21)25(36)33-15-27(4,5)16-35/h6-12,21-22,24,34-35H,13,15-16H2,1-5H3,(H,33,36)/t21-,22-,24+,28-/m0/s1
InChIKeyWHAGMRPGVUOUQH-ROJPAJKQSA-N
XLogP5.59
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
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-(3-hydroxy-2,2-dimethylpropyl)pyrrolidine-2-carboxamide with MolForge

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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-(3-hydroxy-2,2-dimethylpropyl)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-(3-hydroxy-2,2-dimethylpropyl)pyrrolidine-2-carboxamide (CID 45137433) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-hydroxy-2,2-dimethylpropyl)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-(3-hydroxy-2,2-dimethylpropyl)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-(3-hydroxy-2,2-dimethylpropyl)pyrrolidine-2-carboxamide is CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC(C)(C)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1.
What is the InChIKey of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-hydroxy-2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is WHAGMRPGVUOUQH-ROJPAJKQSA-N. The full InChI is InChI=1S/C28H34Cl2FN3O2/c1-26(2,3)13-21-28(14-32,17-9-11-18(29)12-10-17)22(19-7-6-8-20(30)23(19)31)24(34-21)25(36)33-15-27(4,5)16-35/h6-12,21-22,24,34-35H,13,15-16H2,1-5H3,(H,33,36)/t21-,22-,24+,28-/m0/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-(3-hydroxy-2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-hydroxy-2,2-dimethylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 534.50 g/mol, XLogP of 5.59, 7 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-(3-hydroxy-2,2-dimethylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45137433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).