(3R,4S)-4-[4-(1,1-difluoroethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide

C22H27F2N3O — CID 155526795

IUPAC(3R,4S)-4-[4-(1,1-difluoroethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2ccc(C(C)(F)F)cc2)cc1
InChIInChI=1S/C22H27F2N3O/c1-22(23,24)17-8-6-16(7-9-17)19-13-25-14-20(19)21(28)26-12-15-4-10-18(11-5-15)27(2)3/h4-11,19-20,25H,12-14H2,1-3H3,(H,26,28)/t19-,20+/m1/s1
InChIKeyONCHXAWTSNSNIY-UXHICEINSA-N
MW387.47 g/mol
LogP3.48
Rot. Bonds6

About (3R,4S)-4-[4-(1,1-difluoroethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide

(3R,4S)-4-[4-(1,1-difluoroethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 155526795) has the molecular formula C22H27F2N3O and a molecular weight of 387.47 g/mol. Its IUPAC name is (3R,4S)-4-[4-(1,1-difluoroethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-[4-(1,1-difluoroethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID155526795
Molecular FormulaC22H27F2N3O
Molecular Weight387.47 g/mol
Exact Mass387.21
IUPAC Name(3R,4S)-4-[4-(1,1-difluoroethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2ccc(C(C)(F)F)cc2)cc1
InChIInChI=1S/C22H27F2N3O/c1-22(23,24)17-8-6-16(7-9-17)19-13-25-14-20(19)21(28)26-12-15-4-10-18(11-5-15)27(2)3/h4-11,19-20,25H,12-14H2,1-3H3,(H,26,28)/t19-,20+/m1/s1
InChIKeyONCHXAWTSNSNIY-UXHICEINSA-N
XLogP3.48
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (3R,4S)-4-[4-(1,1-difluoroethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-(1,1-difluoroethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-[4-(1,1-difluoroethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide (CID 155526795) is (3R,4S)-4-[4-(1,1-difluoroethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-[4-(1,1-difluoroethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-[4-(1,1-difluoroethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide is CN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2ccc(C(C)(F)F)cc2)cc1.
What is the InChIKey of (3R,4S)-4-[4-(1,1-difluoroethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is ONCHXAWTSNSNIY-UXHICEINSA-N. The full InChI is InChI=1S/C22H27F2N3O/c1-22(23,24)17-8-6-16(7-9-17)19-13-25-14-20(19)21(28)26-12-15-4-10-18(11-5-15)27(2)3/h4-11,19-20,25H,12-14H2,1-3H3,(H,26,28)/t19-,20+/m1/s1.
What are the key properties of (3R,4S)-4-[4-(1,1-difluoroethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide?
(3R,4S)-4-[4-(1,1-difluoroethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 387.47 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-(1,1-difluoroethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 155526795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).