(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

C30H35Cl2F2N3O3 — CID 45137139

About (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

(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 (PubChem CID 45137139) has the molecular formula C30H35Cl2F2N3O3 and a molecular weight of 594.53 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-[(1-methylcyclohexyl)methyl]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-[(1-methylcyclohexyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 45137139
• Molecular Formula: C30H35Cl2F2N3O3
• Molecular Weight: 594.53 g/mol
• Exact Mass: 593.20
• IUPAC Name: (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
• SMILES: CC1(C[C@@H]2N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c3cccc(Cl)c3F)[C@@]2(C#N)c2ccc(Cl)cc2F)CCCCC1
• InChI: InChI=1S/C30H35Cl2F2N3O3/c1-29(11-3-2-4-12-29)15-24-30(17-35,21-9-8-18(31)14-23(21)33)25(20-6-5-7-22(32)26(20)34)27(37-24)28(40)36-13-10-19(39)16-38/h5-9,14,19,24-25,27,37-39H,2-4,10-13,15-16H2,1H3,(H,36,40)/t19-,24-,25-,27+,30-/m0/s1
• InChIKey: LCYPMSNKCODLKB-RHNQFHDCSA-N
• XLogP: 5.38
• TPSA: 105.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.53
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-[(1-methylcyclohexyl)methyl]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-[(1-methylcyclohexyl)methyl]pyrrolidine-2-carboxamide (CID 45137139) is (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.

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-[(1-methylcyclohexyl)methyl]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-[(1-methylcyclohexyl)methyl]pyrrolidine-2-carboxamide is CC1(C[C@@H]2N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c3cccc(Cl)c3F)[C@@]2(C#N)c2ccc(Cl)cc2F)CCCCC1.

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-[(1-methylcyclohexyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is LCYPMSNKCODLKB-RHNQFHDCSA-N. The full InChI is InChI=1S/C30H35Cl2F2N3O3/c1-29(11-3-2-4-12-29)15-24-30(17-35,21-9-8-18(31)14-23(21)33)25(20-6-5-7-22(32)26(20)34)27(37-24)28(40)36-13-10-19(39)16-38/h5-9,14,19,24-25,27,37-39H,2-4,10-13,15-16H2,1H3,(H,36,40)/t19-,24-,25-,27+,30-/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-[(1-methylcyclohexyl)methyl]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-[(1-methylcyclohexyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 594.53 g/mol, XLogP of 5.38, 9 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-[(1-methylcyclohexyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45137139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).