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

C31H33Cl2F2N3O4 — CID 86640439

IUPAC3-(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
SMILESCc1ccc(C(C)(C)CC2NC(C(=O)NCC[C@H](O)CO)C(c3cccc(Cl)c3F)C2(C#N)c2ccc(Cl)cc2F)o1
InChIInChI=1S/C31H33Cl2F2N3O4/c1-17-7-10-25(42-17)30(2,3)14-24-31(16-36,21-9-8-18(32)13-23(21)34)26(20-5-4-6-22(33)27(20)35)28(38-24)29(41)37-12-11-19(40)15-39/h4-10,13,19,24,26,28,38-40H,11-12,14-15H2,1-3H3,(H,37,41)/t19-,24?,26?,28?,31?/m0/s1
InChIKeyGFZJGUYGBHCVCU-SZFQXSEUSA-N
MW620.52 g/mol
LogP5.29
Rot. Bonds10

About 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

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 (PubChem CID 86640439) has the molecular formula C31H33Cl2F2N3O4 and a molecular weight of 620.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID86640439
Molecular FormulaC31H33Cl2F2N3O4
Molecular Weight620.52 g/mol
Exact Mass619.18
IUPAC Name3-(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
SMILESCc1ccc(C(C)(C)CC2NC(C(=O)NCC[C@H](O)CO)C(c3cccc(Cl)c3F)C2(C#N)c2ccc(Cl)cc2F)o1
InChIInChI=1S/C31H33Cl2F2N3O4/c1-17-7-10-25(42-17)30(2,3)14-24-31(16-36,21-9-8-18(32)13-23(21)34)26(20-5-4-6-22(33)27(20)35)28(38-24)29(41)37-12-11-19(40)15-39/h4-10,13,19,24,26,28,38-40H,11-12,14-15H2,1-3H3,(H,37,41)/t19-,24?,26?,28?,31?/m0/s1
InChIKeyGFZJGUYGBHCVCU-SZFQXSEUSA-N
XLogP5.29
TPSA118.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.52
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 86640439) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(C)(C)CC2NC(C(=O)NCC[C@H](O)CO)C(c3cccc(Cl)c3F)C2(C#N)c2ccc(Cl)cc2F)o1.
What is the InChIKey of 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?
The InChIKey is GFZJGUYGBHCVCU-SZFQXSEUSA-N. The full InChI is InChI=1S/C31H33Cl2F2N3O4/c1-17-7-10-25(42-17)30(2,3)14-24-31(16-36,21-9-8-18(32)13-23(21)34)26(20-5-4-6-22(33)27(20)35)28(38-24)29(41)37-12-11-19(40)15-39/h4-10,13,19,24,26,28,38-40H,11-12,14-15H2,1-3H3,(H,37,41)/t19-,24?,26?,28?,31?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 620.52 g/mol, XLogP of 5.29, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86640439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).