1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-3-carboxamide

C25H27FN6O3 — CID 55761044

IUPAC1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-3-carboxamide
SMILESCC(C(=O)Nc1ccc(NC(=O)C2CCCN(C(=O)Cc3ccc(F)cc3)C2)cc1)n1cncn1
InChIInChI=1S/C25H27FN6O3/c1-17(32-16-27-15-28-32)24(34)29-21-8-10-22(11-9-21)30-25(35)19-3-2-12-31(14-19)23(33)13-18-4-6-20(26)7-5-18/h4-11,15-17,19H,2-3,12-14H2,1H3,(H,29,34)(H,30,35)
InChIKeyBYMRQMHGMPBDCR-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.04
Rot. Bonds7

About 1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-3-carboxamide

1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-3-carboxamide (PubChem CID 55761044) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-3-carboxamide
PubChem CID55761044
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC Name1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-3-carboxamide
SMILESCC(C(=O)Nc1ccc(NC(=O)C2CCCN(C(=O)Cc3ccc(F)cc3)C2)cc1)n1cncn1
InChIInChI=1S/C25H27FN6O3/c1-17(32-16-27-15-28-32)24(34)29-21-8-10-22(11-9-21)30-25(35)19-3-2-12-31(14-19)23(33)13-18-4-6-20(26)7-5-18/h4-11,15-17,19H,2-3,12-14H2,1H3,(H,29,34)(H,30,35)
InChIKeyBYMRQMHGMPBDCR-UHFFFAOYSA-N
XLogP3.04
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-3-carboxamide with MolForge

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Related Compounds

1-N-(3-methylphenyl)-3-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-1,3-dicarboxamide
CID 55835452
methyl 2-[[2-[4-[[1-[2-(4-fluorophenyl)acetyl]piperidine-3-carbonyl]amino]phenyl]acetyl]amino]acetate
CID 55781812
N-[4-[3-(dimethylamino)propoxy]phenyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide
CID 86898399
N-[4-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 55679793
1-[2-(4-fluorophenyl)acetyl]-N-(2-propan-2-ylphenyl)piperidine-3-carboxamide
CID 55738740
(3S)-1-N,1-N-dimethyl-3-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-1,3-dicarboxamide
CID 51956223
(3R)-1-[2-(4-fluorophenyl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 94168679
1-(2-phenylacetyl)-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 55604563
N-(4-methylsulfanylphenyl)-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 55607476
N',1-bis[2-(4-fluorophenyl)acetyl]piperidine-3-carbohydrazide
CID 55738620
1-[(E)-3-phenylprop-2-enoyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-4-carboxamide
CID 43064665
N-(4-acetamidophenyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide
CID 113007926

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-3-carboxamide?
The IUPAC name of 1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-3-carboxamide (CID 55761044) is 1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-3-carboxamide is CC(C(=O)Nc1ccc(NC(=O)C2CCCN(C(=O)Cc3ccc(F)cc3)C2)cc1)n1cncn1.
What is the InChIKey of 1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-3-carboxamide?
The InChIKey is BYMRQMHGMPBDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-17(32-16-27-15-28-32)24(34)29-21-8-10-22(11-9-21)30-25(35)19-3-2-12-31(14-19)23(33)13-18-4-6-20(26)7-5-18/h4-11,15-17,19H,2-3,12-14H2,1H3,(H,29,34)(H,30,35).
What are the key properties of 1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-3-carboxamide?
1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-3-carboxamide has a molecular weight of 478.53 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 55761044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).