(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxamide

C32H31Cl2F2N3O5 — CID 56603240

IUPAC(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxamide
SMILESCCOc1cccc(C(=O)N2[C@@H](C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2C(=O)NCCC(O)CO)c1
InChIInChI=1S/C32H31Cl2F2N3O5/c1-3-44-22-7-4-6-19(14-22)31(43)39-18(2)32(17-37,24-11-10-20(33)15-26(24)35)27(23-8-5-9-25(34)28(23)36)29(39)30(42)38-13-12-21(41)16-40/h4-11,14-15,18,21,27,29,40-41H,3,12-13,16H2,1-2H3,(H,38,42)/t18-,21?,27-,29+,32+/m0/s1
InChIKeyNUVJSILXJSYLBI-WJCPTVRFSA-N
MW646.52 g/mol
LogP4.99
Rot. Bonds10

About (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxamide

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxamide (PubChem CID 56603240) has the molecular formula C32H31Cl2F2N3O5 and a molecular weight of 646.52 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxamide
PubChem CID56603240
Molecular FormulaC32H31Cl2F2N3O5
Molecular Weight646.52 g/mol
Exact Mass645.16
IUPAC Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxamide
SMILESCCOc1cccc(C(=O)N2[C@@H](C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2C(=O)NCCC(O)CO)c1
InChIInChI=1S/C32H31Cl2F2N3O5/c1-3-44-22-7-4-6-19(14-22)31(43)39-18(2)32(17-37,24-11-10-20(33)15-26(24)35)27(23-8-5-9-25(34)28(23)36)29(39)30(42)38-13-12-21(41)16-40/h4-11,14-15,18,21,27,29,40-41H,3,12-13,16H2,1-2H3,(H,38,42)/t18-,21?,27-,29+,32+/m0/s1
InChIKeyNUVJSILXJSYLBI-WJCPTVRFSA-N
XLogP4.99
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.52
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-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-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxamide (CID 56603240) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-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-(3,4-dihydroxybutyl)-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxamide is CCOc1cccc(C(=O)N2[C@@H](C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2C(=O)NCCC(O)CO)c1.
What is the InChIKey of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxamide?
The InChIKey is NUVJSILXJSYLBI-WJCPTVRFSA-N. The full InChI is InChI=1S/C32H31Cl2F2N3O5/c1-3-44-22-7-4-6-19(14-22)31(43)39-18(2)32(17-37,24-11-10-20(33)15-26(24)35)27(23-8-5-9-25(34)28(23)36)29(39)30(42)38-13-12-21(41)16-40/h4-11,14-15,18,21,27,29,40-41H,3,12-13,16H2,1-2H3,(H,38,42)/t18-,21?,27-,29+,32+/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-(3,4-dihydroxybutyl)-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxamide?
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxamide has a molecular weight of 646.52 g/mol, XLogP of 4.99, 10 rotatable bonds, 3 hydrogen bond donors, and 6 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-(3,4-dihydroxybutyl)-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56603240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).