(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2-carboxamide

About (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2-carboxamide (PubChem CID 45137434) has the molecular formula C27H32Cl2FN3O3 and a molecular weight of 536.48 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2-carboxamide
PubChem CID	45137434
Molecular Formula	C27H32Cl2FN3O3
Molecular Weight	536.48 g/mol
Exact Mass	535.18
IUPAC Name	(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2-carboxamide
SMILES	CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCCOCCO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1
InChI	InChI=1S/C27H32Cl2FN3O3/c1-26(2,3)15-21-27(16-31,17-7-9-18(28)10-8-17)22(19-5-4-6-20(29)23(19)30)24(33-21)25(35)32-11-13-36-14-12-34/h4-10,21-22,24,33-34H,11-15H2,1-3H3,(H,32,35)/t21-,22-,24+,27-/m0/s1
InChIKey	YYLMKFNAAPRGPT-VSBUBRIKSA-N
XLogP	4.58
TPSA	94.38 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.48
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2-carboxamide (CID 45137434) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2-carboxamide is CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCCOCCO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1.

What is the InChIKey of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2-carboxamide?

The InChIKey is YYLMKFNAAPRGPT-VSBUBRIKSA-N. The full InChI is InChI=1S/C27H32Cl2FN3O3/c1-26(2,3)15-21-27(16-31,17-7-9-18(28)10-8-17)22(19-5-4-6-20(29)23(19)30)24(33-21)25(35)32-11-13-36-14-12-34/h4-10,21-22,24,33-34H,11-15H2,1-3H3,(H,32,35)/t21-,22-,24+,27-/m0/s1.

What are the key properties of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2-carboxamide?

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 536.48 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 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-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45137434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).