4-benzamido-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide

C26H27F3N6O3 — CID 66687134

IUPAC4-benzamido-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide
SMILESO=C(NC1CCN(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC1)c1ccccc1
InChIInChI=1S/C26H27F3N6O3/c27-26(28,29)22-21(17-35(33-22)20-9-5-2-6-10-20)24(37)30-13-14-31-25(38)34-15-11-19(12-16-34)32-23(36)18-7-3-1-4-8-18/h1-10,17,19H,11-16H2,(H,30,37)(H,31,38)(H,32,36)
InChIKeyVGNOVUITQHADSW-UHFFFAOYSA-N
MW528.54 g/mol
LogP3.22
Rot. Bonds7

About 4-benzamido-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide

4-benzamido-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide (PubChem CID 66687134) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is 4-benzamido-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-benzamido-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide
PubChem CID66687134
Molecular FormulaC26H27F3N6O3
Molecular Weight528.54 g/mol
Exact Mass528.21
IUPAC Name4-benzamido-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide
SMILESO=C(NC1CCN(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC1)c1ccccc1
InChIInChI=1S/C26H27F3N6O3/c27-26(28,29)22-21(17-35(33-22)20-9-5-2-6-10-20)24(37)30-13-14-31-25(38)34-15-11-19(12-16-34)32-23(36)18-7-3-1-4-8-18/h1-10,17,19H,11-16H2,(H,30,37)(H,31,38)(H,32,36)
InChIKeyVGNOVUITQHADSW-UHFFFAOYSA-N
XLogP3.22
TPSA108.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(cyclohexanecarbonylamino)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide
CID 66694052
tert-butyl N-[1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidin-4-yl]carbamate
CID 66687135
N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide
CID 66687037
4-(1-methylpyrazole-4-carbonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide
CID 66686364
3-oxo-4-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide
CID 66686657
N-[2-[(4-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66686507
N-[2-[(3-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66694044
1-phenyl-N-[2-[[4-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66687095
N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
CID 66687031
N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 87107840
2,6-dimethyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide
CID 66693610
N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 158858702

Frequently Asked Questions

What is the IUPAC name of 4-benzamido-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide?
The IUPAC name of 4-benzamido-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide (CID 66687134) is 4-benzamido-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-benzamido-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide?
The canonical SMILES for 4-benzamido-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide is O=C(NC1CCN(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC1)c1ccccc1.
What is the InChIKey of 4-benzamido-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide?
The InChIKey is VGNOVUITQHADSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c27-26(28,29)22-21(17-35(33-22)20-9-5-2-6-10-20)24(37)30-13-14-31-25(38)34-15-11-19(12-16-34)32-23(36)18-7-3-1-4-8-18/h1-10,17,19H,11-16H2,(H,30,37)(H,31,38)(H,32,36).
What are the key properties of 4-benzamido-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide?
4-benzamido-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide has a molecular weight of 528.54 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzamido-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 66687134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).