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

C32H31Cl2F2N3O5 — CID 56603183

IUPAC(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-1-(2-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxamide
SMILESCCOc1ccccc1C(=O)N1[C@@H](C)[C@](C#N)(c2ccc(Cl)cc2F)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)NCCC(O)CO
InChIInChI=1S/C32H31Cl2F2N3O5/c1-3-44-26-10-5-4-7-21(26)31(43)39-18(2)32(17-37,23-12-11-19(33)15-25(23)35)27(22-8-6-9-24(34)28(22)36)29(39)30(42)38-14-13-20(41)16-40/h4-12,15,18,20,27,29,40-41H,3,13-14,16H2,1-2H3,(H,38,42)/t18-,20?,27-,29+,32+/m0/s1
InChIKeyAYJGIMHHPRSQRB-JUSTUCNDSA-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-(2-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-(2-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxamide (PubChem CID 56603183) 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-(2-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-(2-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxamide
PubChem CID56603183
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-(2-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxamide
SMILESCCOc1ccccc1C(=O)N1[C@@H](C)[C@](C#N)(c2ccc(Cl)cc2F)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)NCCC(O)CO
InChIInChI=1S/C32H31Cl2F2N3O5/c1-3-44-26-10-5-4-7-21(26)31(43)39-18(2)32(17-37,23-12-11-19(33)15-25(23)35)27(22-8-6-9-24(34)28(22)36)29(39)30(42)38-14-13-20(41)16-40/h4-12,15,18,20,27,29,40-41H,3,13-14,16H2,1-2H3,(H,38,42)/t18-,20?,27-,29+,32+/m0/s1
InChIKeyAYJGIMHHPRSQRB-JUSTUCNDSA-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-(2-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

(1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
CID 125415900
(1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione
CID 125415928
(2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 45138354
Rac-4-({[(2r,3s,4r,5s)-4-(4-chloro-2-fluoro-phenyl)-3-(3-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carbonyl]-amino}-methyl)-2-methoxy-benzoic acid methyl ester
CID 53357092
Rac-4-({[(2r,3s,4r,5s)-4-(4-chloro-2-fluoro-phenyl)-3-(3-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carbonyl]-amino}-methyl)-2-methoxy-benzoic acid
CID 53357093
4-[[[(2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 53357368
(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
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxamide
CID 59249240
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide
CID 59249366
(2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249501
(4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxylate
CID 67123972
(4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(2-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxylate
CID 67124002

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-(2-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-(2-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxamide (CID 56603183) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-1-(2-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-(2-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-(2-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxamide is CCOc1ccccc1C(=O)N1[C@@H](C)[C@](C#N)(c2ccc(Cl)cc2F)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)NCCC(O)CO.
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-(2-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxamide?
The InChIKey is AYJGIMHHPRSQRB-JUSTUCNDSA-N. The full InChI is InChI=1S/C32H31Cl2F2N3O5/c1-3-44-26-10-5-4-7-21(26)31(43)39-18(2)32(17-37,23-12-11-19(33)15-25(23)35)27(22-8-6-9-24(34)28(22)36)29(39)30(42)38-14-13-20(41)16-40/h4-12,15,18,20,27,29,40-41H,3,13-14,16H2,1-2H3,(H,38,42)/t18-,20?,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-(2-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-(2-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-(2-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56603183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).