4-[[1-[1-[3-phenyl-3-(3,3,3-trifluoropropanoylamino)propyl]piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]benzamide

C27H31F3N6O2 — CID 21098209

IUPAC4-[[1-[1-[3-phenyl-3-(3,3,3-trifluoropropanoylamino)propyl]piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]benzamide
SMILESNC(=O)c1ccc(Cc2ncn(C3CCN(CCC(NC(=O)CC(F)(F)F)c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C27H31F3N6O2/c28-27(29,30)17-25(37)33-23(20-4-2-1-3-5-20)12-15-35-13-10-22(11-14-35)36-18-32-24(34-36)16-19-6-8-21(9-7-19)26(31)38/h1-9,18,22-23H,10-17H2,(H2,31,38)(H,33,37)
InChIKeyPNGMIYBIVIWSJH-UHFFFAOYSA-N
MW528.58 g/mol
LogP3.80
Rot. Bonds10

About 4-[[1-[1-[3-phenyl-3-(3,3,3-trifluoropropanoylamino)propyl]piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]benzamide

4-[[1-[1-[3-phenyl-3-(3,3,3-trifluoropropanoylamino)propyl]piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 21098209) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is 4-[[1-[1-[3-phenyl-3-(3,3,3-trifluoropropanoylamino)propyl]piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[1-[1-[3-phenyl-3-(3,3,3-trifluoropropanoylamino)propyl]piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID21098209
Molecular FormulaC27H31F3N6O2
Molecular Weight528.58 g/mol
Exact Mass528.25
IUPAC Name4-[[1-[1-[3-phenyl-3-(3,3,3-trifluoropropanoylamino)propyl]piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]benzamide
SMILESNC(=O)c1ccc(Cc2ncn(C3CCN(CCC(NC(=O)CC(F)(F)F)c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C27H31F3N6O2/c28-27(29,30)17-25(37)33-23(20-4-2-1-3-5-20)12-15-35-13-10-22(11-14-35)36-18-32-24(34-36)16-19-6-8-21(9-7-19)26(31)38/h1-9,18,22-23H,10-17H2,(H2,31,38)(H,33,37)
InChIKeyPNGMIYBIVIWSJH-UHFFFAOYSA-N
XLogP3.80
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-(1-propanoylazetidin-3-yl)acetamide
CID 139993483
3-acetyl-N-[(1S)-3-[4-(3-benzyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutane-1-carboxamide
CID 58861890
tert-butyl N-[(1S)-3-[4-[3-[[4-(methanesulfonamido)phenyl]methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]carbamate
CID 140513892
4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine;4-methoxybutan-2-one
CID 142003947
N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide
CID 139993460
N-[3-[4-(5-benzyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-1-phenylpropyl]-2-cyclobutylacetamide
CID 139993480
N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]oxane-4-carboxamide
CID 58861907
(4-fluorophenyl)-[1-[3-(methylamino)-3-phenylpropyl]piperidin-4-yl]methanone
CID 23541367
3,3,3-trifluoro-N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]propanamide
CID 67082091
N-[(1S)-3-[4-[3-[[4-(methanesulfonamido)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide
CID 58861855
4,4-difluoro-N-[(1S)-1-phenyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]piperidin-1-yl]propyl]cyclohexane-1-carboxamide
CID 25205931
2-cyclobutyl-N-[(1S)-1-phenyl-3-[4-[3-[(3-sulfamoylphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propyl]acetamide
CID 139993441

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-[3-phenyl-3-(3,3,3-trifluoropropanoylamino)propyl]piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 4-[[1-[1-[3-phenyl-3-(3,3,3-trifluoropropanoylamino)propyl]piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]benzamide (CID 21098209) is 4-[[1-[1-[3-phenyl-3-(3,3,3-trifluoropropanoylamino)propyl]piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 4-[[1-[1-[3-phenyl-3-(3,3,3-trifluoropropanoylamino)propyl]piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 4-[[1-[1-[3-phenyl-3-(3,3,3-trifluoropropanoylamino)propyl]piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]benzamide is NC(=O)c1ccc(Cc2ncn(C3CCN(CCC(NC(=O)CC(F)(F)F)c4ccccc4)CC3)n2)cc1.
What is the InChIKey of 4-[[1-[1-[3-phenyl-3-(3,3,3-trifluoropropanoylamino)propyl]piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is PNGMIYBIVIWSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O2/c28-27(29,30)17-25(37)33-23(20-4-2-1-3-5-20)12-15-35-13-10-22(11-14-35)36-18-32-24(34-36)16-19-6-8-21(9-7-19)26(31)38/h1-9,18,22-23H,10-17H2,(H2,31,38)(H,33,37).
What are the key properties of 4-[[1-[1-[3-phenyl-3-(3,3,3-trifluoropropanoylamino)propyl]piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]benzamide?
4-[[1-[1-[3-phenyl-3-(3,3,3-trifluoropropanoylamino)propyl]piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 528.58 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[1-[3-phenyl-3-(3,3,3-trifluoropropanoylamino)propyl]piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 21098209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).