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

C21H25F2N3O — CID 155534051

IUPAC(3R,4S)-4-[4-(difluoromethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2ccc(C(F)F)cc2)cc1
InChIInChI=1S/C21H25F2N3O/c1-26(2)17-9-3-14(4-10-17)11-25-21(27)19-13-24-12-18(19)15-5-7-16(8-6-15)20(22)23/h3-10,18-20,24H,11-13H2,1-2H3,(H,25,27)/t18-,19+/m1/s1
InChIKeyVXWCOGOKMRXNDQ-MOPGFXCFSA-N
MW373.45 g/mol
LogP3.31
Rot. Bonds6

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

(3R,4S)-4-[4-(difluoromethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 155534051) has the molecular formula C21H25F2N3O and a molecular weight of 373.45 g/mol. Its IUPAC name is (3R,4S)-4-[4-(difluoromethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-[4-(difluoromethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID155534051
Molecular FormulaC21H25F2N3O
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name(3R,4S)-4-[4-(difluoromethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2ccc(C(F)F)cc2)cc1
InChIInChI=1S/C21H25F2N3O/c1-26(2)17-9-3-14(4-10-17)11-25-21(27)19-13-24-12-18(19)15-5-7-16(8-6-15)20(22)23/h3-10,18-20,24H,11-13H2,1-2H3,(H,25,27)/t18-,19+/m1/s1
InChIKeyVXWCOGOKMRXNDQ-MOPGFXCFSA-N
XLogP3.31
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ML252
CID 26873419
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4-[4-(piperazin-1-yl)phenyl]phenyl}ethyl]amino}pentanamide
CID 11656060
6-Ammonio-N-(Trifluoroacetyl)-L-Norleucyl-N-[4-(1-Methylethyl)phenyl]-L-Prolinamide
CID 445368
N-[[2-(dipropylamino)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 25063675
N-[(S)-1-(3-Amino-phenyl)-2-pyrrolidin-1-yl-ethyl]-N-methyl-2-(4-trifluoromethyl-phenyl)-acetamide
CID 44392581
Iem 611
CID 39794
6-Ammonio-N-(Trifluoroacetyl)-L-Norleucyl-N-[4-(1-Methylethyl)phenyl]-L-Phenylalaninamide
CID 445370
N-(Trifluoroacetyl)-L-Phenylalanyl-N-[4-(Trifluoromethyl)phenyl]-L-Alaninamide
CID 5497044
Phenylalanine derived inhibitor, 9
CID 23647698
Phenylalanine derived inhibitor, 10
CID 23647700
Phenylalanine derived inhibitor, 11
CID 23647702
(1S,2S)-1-(dimethylcarbamoyl)-1-(4-acetamidophenyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-aminium
CID 23647704

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-(difluoromethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-[4-(difluoromethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide (CID 155534051) is (3R,4S)-4-[4-(difluoromethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-[4-(difluoromethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-[4-(difluoromethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide is CN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2ccc(C(F)F)cc2)cc1.
What is the InChIKey of (3R,4S)-4-[4-(difluoromethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is VXWCOGOKMRXNDQ-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H25F2N3O/c1-26(2)17-9-3-14(4-10-17)11-25-21(27)19-13-24-12-18(19)15-5-7-16(8-6-15)20(22)23/h3-10,18-20,24H,11-13H2,1-2H3,(H,25,27)/t18-,19+/m1/s1.
What are the key properties of (3R,4S)-4-[4-(difluoromethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide?
(3R,4S)-4-[4-(difluoromethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 373.45 g/mol, XLogP of 3.31, 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-(difluoromethyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 155534051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).