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

C27H31Cl2F2N3O3 — CID 45137901

IUPAC(2R,3R,4R,5S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2ccc(F)c(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C27H31Cl2F2N3O3/c1-26(2,3)12-22-27(14-32,18-6-5-16(28)11-21(18)31)23(15-4-7-20(30)19(29)10-15)24(34-22)25(37)33-9-8-17(36)13-35/h4-7,10-11,17,22-24,34-36H,8-9,12-13H2,1-3H3,(H,33,37)/t17-,22-,23-,24+,27-/m0/s1
InChIKeyZDQQHSLVUPTNHS-TZEIZZRTSA-N
MW554.47 g/mol
LogP4.45
Rot. Bonds8

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

(2R,3R,4R,5S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (PubChem CID 45137901) has the molecular formula C27H31Cl2F2N3O3 and a molecular weight of 554.47 g/mol. Its IUPAC name is (2R,3R,4R,5S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4R,5S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
PubChem CID45137901
Molecular FormulaC27H31Cl2F2N3O3
Molecular Weight554.47 g/mol
Exact Mass553.17
IUPAC Name(2R,3R,4R,5S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2ccc(F)c(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C27H31Cl2F2N3O3/c1-26(2,3)12-22-27(14-32,18-6-5-16(28)11-21(18)31)23(15-4-7-20(30)19(29)10-15)24(34-22)25(37)33-9-8-17(36)13-35/h4-7,10-11,17,22-24,34-36H,8-9,12-13H2,1-3H3,(H,33,37)/t17-,22-,23-,24+,27-/m0/s1
InChIKeyZDQQHSLVUPTNHS-TZEIZZRTSA-N
XLogP4.45
TPSA105.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.47
LogP ≤ 54.45
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,3R,4R,5S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3R,4R,5S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (CID 45137901) is (2R,3R,4R,5S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3R,4R,5S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3R,4R,5S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2ccc(F)c(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of (2R,3R,4R,5S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is ZDQQHSLVUPTNHS-TZEIZZRTSA-N. The full InChI is InChI=1S/C27H31Cl2F2N3O3/c1-26(2,3)12-22-27(14-32,18-6-5-16(28)11-21(18)31)23(15-4-7-20(30)19(29)10-15)24(34-22)25(37)33-9-8-17(36)13-35/h4-7,10-11,17,22-24,34-36H,8-9,12-13H2,1-3H3,(H,33,37)/t17-,22-,23-,24+,27-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
(2R,3R,4R,5S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 554.47 g/mol, XLogP of 4.45, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45137901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).