3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

C25H27F6N3O — CID 44547429

IUPAC3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cc(N2CCC(N3CCCC3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F6N3O/c26-24(27,28)19-5-3-4-17(12-19)16-32-23(35)18-13-20(25(29,30)31)15-22(14-18)34-10-6-21(7-11-34)33-8-1-2-9-33/h3-5,12-15,21H,1-2,6-11,16H2,(H,32,35)
InChIKeyRKQXSKRXNXFWHS-UHFFFAOYSA-N
MW499.50 g/mol
LogP5.72
Rot. Bonds5

About 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 44547429) has the molecular formula C25H27F6N3O and a molecular weight of 499.50 g/mol. Its IUPAC name is 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID44547429
Molecular FormulaC25H27F6N3O
Molecular Weight499.50 g/mol
Exact Mass499.21
IUPAC Name3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cc(N2CCC(N3CCCC3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F6N3O/c26-24(27,28)19-5-3-4-17(12-19)16-32-23(35)18-13-20(25(29,30)31)15-22(14-18)34-10-6-21(7-11-34)33-8-1-2-9-33/h3-5,12-15,21H,1-2,6-11,16H2,(H,32,35)
InChIKeyRKQXSKRXNXFWHS-UHFFFAOYSA-N
XLogP5.72
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.50
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid
CID 58305493
3-fluoro-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 44547575
N-(3,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide
CID 44548539
2-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]ethanone
CID 58305426
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
N-[2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 54222222
4-benzoyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide
CID 42062876
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 17497673
N-[[3-(trifluoromethyl)phenyl]methyl]furan-3-carboxamide
CID 27515082
(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 93331962
pyrrolidin-1-yl-[1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]methanone
CID 25448752
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide
CID 44548186

Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (CID 44547429) is 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is O=C(NCc1cccc(C(F)(F)F)c1)c1cc(N2CCC(N3CCCC3)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is RKQXSKRXNXFWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6N3O/c26-24(27,28)19-5-3-4-17(12-19)16-32-23(35)18-13-20(25(29,30)31)15-22(14-18)34-10-6-21(7-11-34)33-8-1-2-9-33/h3-5,12-15,21H,1-2,6-11,16H2,(H,32,35).
What are the key properties of 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 499.50 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 44547429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).