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

C28H35Cl2FN2O3 — CID 91403515

IUPAC(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-5-(cyclohexylmethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
SMILESO=C(NCC[C@H](O)CO)[C@@H]1N[C@@H](CC2CCCCC2)[C@@H](c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C28H35Cl2FN2O3/c29-19-11-9-18(10-12-19)24-23(15-17-5-2-1-3-6-17)33-27(28(36)32-14-13-20(35)16-34)25(24)21-7-4-8-22(30)26(21)31/h4,7-12,17,20,23-25,27,33-35H,1-3,5-6,13-16H2,(H,32,36)/t20-,23-,24+,25+,27+/m0/s1
InChIKeySLAQJNVIPJPKPF-ZZNBOFLUSA-N
MW537.50 g/mol
LogP5.17
Rot. Bonds9

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

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-5-(cyclohexylmethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide (PubChem CID 91403515) has the molecular formula C28H35Cl2FN2O3 and a molecular weight of 537.50 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-5-(cyclohexylmethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-5-(cyclohexylmethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
PubChem CID91403515
Molecular FormulaC28H35Cl2FN2O3
Molecular Weight537.50 g/mol
Exact Mass536.20
IUPAC Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-5-(cyclohexylmethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
SMILESO=C(NCC[C@H](O)CO)[C@@H]1N[C@@H](CC2CCCCC2)[C@@H](c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C28H35Cl2FN2O3/c29-19-11-9-18(10-12-19)24-23(15-17-5-2-1-3-6-17)33-27(28(36)32-14-13-20(35)16-34)25(24)21-7-4-8-22(30)26(21)31/h4,7-12,17,20,23-25,27,33-35H,1-3,5-6,13-16H2,(H,32,36)/t20-,23-,24+,25+,27+/m0/s1
InChIKeySLAQJNVIPJPKPF-ZZNBOFLUSA-N
XLogP5.17
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-5-(cyclohexylmethyl)-N-[(3S)-3,4-dihydroxybutyl]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)-5-(cyclohexylmethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-5-(cyclohexylmethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide (CID 91403515) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-5-(cyclohexylmethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-5-(cyclohexylmethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-5-(cyclohexylmethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide is O=C(NCC[C@H](O)CO)[C@@H]1N[C@@H](CC2CCCCC2)[C@@H](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)-5-(cyclohexylmethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide?
The InChIKey is SLAQJNVIPJPKPF-ZZNBOFLUSA-N. The full InChI is InChI=1S/C28H35Cl2FN2O3/c29-19-11-9-18(10-12-19)24-23(15-17-5-2-1-3-6-17)33-27(28(36)32-14-13-20(35)16-34)25(24)21-7-4-8-22(30)26(21)31/h4,7-12,17,20,23-25,27,33-35H,1-3,5-6,13-16H2,(H,32,36)/t20-,23-,24+,25+,27+/m0/s1.
What are the key properties of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-5-(cyclohexylmethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide?
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-5-(cyclohexylmethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide has a molecular weight of 537.50 g/mol, XLogP of 5.17, 9 rotatable bonds, 4 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)-5-(cyclohexylmethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 91403515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).