(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbutyl)pyrrolidine-2-carboxamide

C28H33Cl2F2N3O3 — CID 45138352

IUPAC(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbutyl)pyrrolidine-2-carboxamide
SMILESCCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C28H33Cl2F2N3O3/c1-4-27(2,3)13-22-28(15-33,19-9-8-16(29)12-21(19)31)23(18-6-5-7-20(30)24(18)32)25(35-22)26(38)34-11-10-17(37)14-36/h5-9,12,17,22-23,25,35-37H,4,10-11,13-14H2,1-3H3,(H,34,38)/t17-,22-,23-,25+,28-/m0/s1
InChIKeyZALAGXFGAUTEPG-BNTMEESMSA-N
MW568.49 g/mol
LogP4.84
Rot. Bonds10

About (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbutyl)pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbutyl)pyrrolidine-2-carboxamide (PubChem CID 45138352) has the molecular formula C28H33Cl2F2N3O3 and a molecular weight of 568.49 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbutyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbutyl)pyrrolidine-2-carboxamide
PubChem CID45138352
Molecular FormulaC28H33Cl2F2N3O3
Molecular Weight568.49 g/mol
Exact Mass567.19
IUPAC Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbutyl)pyrrolidine-2-carboxamide
SMILESCCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C28H33Cl2F2N3O3/c1-4-27(2,3)13-22-28(15-33,19-9-8-16(29)12-21(19)31)23(18-6-5-7-20(30)24(18)32)25(35-22)26(38)34-11-10-17(37)14-36/h5-9,12,17,22-23,25,35-37H,4,10-11,13-14H2,1-3H3,(H,34,38)/t17-,22-,23-,25+,28-/m0/s1
InChIKeyZALAGXFGAUTEPG-BNTMEESMSA-N
XLogP4.84
TPSA105.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.49
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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
(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
(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
benzyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate
CID 45137283
(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
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-2-carboxamide
CID 45137432
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbutyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbutyl)pyrrolidine-2-carboxamide (CID 45138352) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbutyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbutyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbutyl)pyrrolidine-2-carboxamide is CCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbutyl)pyrrolidine-2-carboxamide?
The InChIKey is ZALAGXFGAUTEPG-BNTMEESMSA-N. The full InChI is InChI=1S/C28H33Cl2F2N3O3/c1-4-27(2,3)13-22-28(15-33,19-9-8-16(29)12-21(19)31)23(18-6-5-7-20(30)24(18)32)25(35-22)26(38)34-11-10-17(37)14-36/h5-9,12,17,22-23,25,35-37H,4,10-11,13-14H2,1-3H3,(H,34,38)/t17-,22-,23-,25+,28-/m0/s1.
What are the key properties of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbutyl)pyrrolidine-2-carboxamide?
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbutyl)pyrrolidine-2-carboxamide has a molecular weight of 568.49 g/mol, XLogP of 4.84, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbutyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45138352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).