(3S,4R)-4-(4-chlorophenyl)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide

C16H21ClF2N2O2 — CID 138004451

IUPAC(3S,4R)-4-(4-chlorophenyl)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
SMILESCOCCN(CC(F)F)C(=O)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClF2N2O2/c1-23-7-6-21(10-15(18)19)16(22)14-9-20-8-13(14)11-2-4-12(17)5-3-11/h2-5,13-15,20H,6-10H2,1H3/t13-,14+/m0/s1
InChIKeyYQUFLDNSYKXJIV-UONOGXRCSA-N
MW346.81 g/mol
LogP2.38
Rot. Bonds7

About (3S,4R)-4-(4-chlorophenyl)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide

(3S,4R)-4-(4-chlorophenyl)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide (PubChem CID 138004451) has the molecular formula C16H21ClF2N2O2 and a molecular weight of 346.81 g/mol. Its IUPAC name is (3S,4R)-4-(4-chlorophenyl)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-(4-chlorophenyl)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
PubChem CID138004451
Molecular FormulaC16H21ClF2N2O2
Molecular Weight346.81 g/mol
Exact Mass346.13
IUPAC Name(3S,4R)-4-(4-chlorophenyl)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
SMILESCOCCN(CC(F)F)C(=O)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClF2N2O2/c1-23-7-6-21(10-15(18)19)16(22)14-9-20-8-13(14)11-2-4-12(17)5-3-11/h2-5,13-15,20H,6-10H2,1H3/t13-,14+/m0/s1
InChIKeyYQUFLDNSYKXJIV-UONOGXRCSA-N
XLogP2.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-chlorophenyl)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-(4-chlorophenyl)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide (CID 138004451) is (3S,4R)-4-(4-chlorophenyl)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-(4-chlorophenyl)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-(4-chlorophenyl)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide is COCCN(CC(F)F)C(=O)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3S,4R)-4-(4-chlorophenyl)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide?
The InChIKey is YQUFLDNSYKXJIV-UONOGXRCSA-N. The full InChI is InChI=1S/C16H21ClF2N2O2/c1-23-7-6-21(10-15(18)19)16(22)14-9-20-8-13(14)11-2-4-12(17)5-3-11/h2-5,13-15,20H,6-10H2,1H3/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-4-(4-chlorophenyl)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide?
(3S,4R)-4-(4-chlorophenyl)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide has a molecular weight of 346.81 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-chlorophenyl)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 138004451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).