4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-ethoxybenzoic acid

C32H31Cl2F2N3O4 — CID 53357879

IUPAC4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-ethoxybenzoic acid
SMILESCCOc1cc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)ccc1C(=O)O
InChIInChI=1S/C32H31Cl2F2N3O4/c1-5-43-24-14-18(10-11-19(24)30(41)42)38-29(40)28-26(20-7-6-8-22(34)27(20)36)32(16-37,25(39-28)15-31(2,3)4)21-12-9-17(33)13-23(21)35/h6-14,25-26,28,39H,5,15H2,1-4H3,(H,38,40)(H,41,42)/t25-,26-,28+,32-/m0/s1
InChIKeyJYRPUIVPLSLBOD-ULWUHOHFSA-N
MW630.52 g/mol
LogP7.33
Rot. Bonds8

About 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-ethoxybenzoic acid

4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-ethoxybenzoic acid (PubChem CID 53357879) has the molecular formula C32H31Cl2F2N3O4 and a molecular weight of 630.52 g/mol. Its IUPAC name is 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-ethoxybenzoic acid.

Molecular Properties

Compound Name4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-ethoxybenzoic acid
PubChem CID53357879
Molecular FormulaC32H31Cl2F2N3O4
Molecular Weight630.52 g/mol
Exact Mass629.17
IUPAC Name4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-ethoxybenzoic acid
SMILESCCOc1cc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)ccc1C(=O)O
InChIInChI=1S/C32H31Cl2F2N3O4/c1-5-43-24-14-18(10-11-19(24)30(41)42)38-29(40)28-26(20-7-6-8-22(34)27(20)36)32(16-37,25(39-28)15-31(2,3)4)21-12-9-17(33)13-23(21)35/h6-14,25-26,28,39H,5,15H2,1-4H3,(H,38,40)(H,41,42)/t25-,26-,28+,32-/m0/s1
InChIKeyJYRPUIVPLSLBOD-ULWUHOHFSA-N
XLogP7.33
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.52
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-ethoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-ethoxybenzoic acid?
The IUPAC name of 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-ethoxybenzoic acid (CID 53357879) is 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-ethoxybenzoic acid.
What is the SMILES notation for 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-ethoxybenzoic acid?
The canonical SMILES for 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-ethoxybenzoic acid is CCOc1cc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)ccc1C(=O)O.
What is the InChIKey of 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-ethoxybenzoic acid?
The InChIKey is JYRPUIVPLSLBOD-ULWUHOHFSA-N. The full InChI is InChI=1S/C32H31Cl2F2N3O4/c1-5-43-24-14-18(10-11-19(24)30(41)42)38-29(40)28-26(20-7-6-8-22(34)27(20)36)32(16-37,25(39-28)15-31(2,3)4)21-12-9-17(33)13-23(21)35/h6-14,25-26,28,39H,5,15H2,1-4H3,(H,38,40)(H,41,42)/t25-,26-,28+,32-/m0/s1.
What are the key properties of 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-ethoxybenzoic acid?
4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-ethoxybenzoic acid has a molecular weight of 630.52 g/mol, XLogP of 7.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-ethoxybenzoic acid is sourced from PubChem (CID 53357879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).