N-benzyl-4-[4-carbamoyl-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-1-carboxamide

C26H28F3N5O2 — CID 171143135

IUPACN-benzyl-4-[4-carbamoyl-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-1-carboxamide
SMILESN#Cc1ccc(N2CC(C(N)=O)C(C3CCN(C(=O)NCc4ccccc4)CC3)C2)cc1C(F)(F)F
InChIInChI=1S/C26H28F3N5O2/c27-26(28,29)23-12-20(7-6-19(23)13-30)34-15-21(22(16-34)24(31)35)18-8-10-33(11-9-18)25(36)32-14-17-4-2-1-3-5-17/h1-7,12,18,21-22H,8-11,14-16H2,(H2,31,35)(H,32,36)
InChIKeyGJAHQNAQRIQTPA-UHFFFAOYSA-N
MW499.54 g/mol
LogP3.74
Rot. Bonds5

About N-benzyl-4-[4-carbamoyl-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-1-carboxamide

N-benzyl-4-[4-carbamoyl-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-1-carboxamide (PubChem CID 171143135) has the molecular formula C26H28F3N5O2 and a molecular weight of 499.54 g/mol. Its IUPAC name is N-benzyl-4-[4-carbamoyl-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[4-carbamoyl-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-1-carboxamide
PubChem CID171143135
Molecular FormulaC26H28F3N5O2
Molecular Weight499.54 g/mol
Exact Mass499.22
IUPAC NameN-benzyl-4-[4-carbamoyl-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-1-carboxamide
SMILESN#Cc1ccc(N2CC(C(N)=O)C(C3CCN(C(=O)NCc4ccccc4)CC3)C2)cc1C(F)(F)F
InChIInChI=1S/C26H28F3N5O2/c27-26(28,29)23-12-20(7-6-19(23)13-30)34-15-21(22(16-34)24(31)35)18-8-10-33(11-9-18)25(36)32-14-17-4-2-1-3-5-17/h1-7,12,18,21-22H,8-11,14-16H2,(H2,31,35)(H,32,36)
InChIKeyGJAHQNAQRIQTPA-UHFFFAOYSA-N
XLogP3.74
TPSA102.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-cyano-3-(trifluoromethyl)phenyl]-4-[1-(furan-3-carbonyl)piperidin-4-yl]pyrrolidine-3-carboxamide
CID 171143129
(8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide
CID 16662709
ethyl 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-4-carboxylate
CID 155926288
4-benzoyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide
CID 42062876
2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
CID 118525294
4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid
CID 15356133
4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxylic acid
CID 69069928
3-amino-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 107325367
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
4-(1-methylpiperidin-4-yl)-1-N-(2-phenylethyl)pyrrolidine-1,3-dicarboxamide
CID 156611174
4-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 56554166
acetylene;4-[(1S,2R,6R,7S)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile;phenylmethanamine
CID 143641164

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-carbamoyl-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-1-carboxamide?
The IUPAC name of N-benzyl-4-[4-carbamoyl-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-1-carboxamide (CID 171143135) is N-benzyl-4-[4-carbamoyl-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-benzyl-4-[4-carbamoyl-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-1-carboxamide?
The canonical SMILES for N-benzyl-4-[4-carbamoyl-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-1-carboxamide is N#Cc1ccc(N2CC(C(N)=O)C(C3CCN(C(=O)NCc4ccccc4)CC3)C2)cc1C(F)(F)F.
What is the InChIKey of N-benzyl-4-[4-carbamoyl-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-1-carboxamide?
The InChIKey is GJAHQNAQRIQTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O2/c27-26(28,29)23-12-20(7-6-19(23)13-30)34-15-21(22(16-34)24(31)35)18-8-10-33(11-9-18)25(36)32-14-17-4-2-1-3-5-17/h1-7,12,18,21-22H,8-11,14-16H2,(H2,31,35)(H,32,36).
What are the key properties of N-benzyl-4-[4-carbamoyl-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-1-carboxamide?
N-benzyl-4-[4-carbamoyl-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-1-carboxamide has a molecular weight of 499.54 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[4-carbamoyl-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 171143135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).