[3-(1,2,4-triazol-1-ylmethyl)phenyl]-[(2R)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone

C25H23F3N6O — CID 129453410

IUPAC[3-(1,2,4-triazol-1-ylmethyl)phenyl]-[(2R)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
SMILESO=C(c1cccc(Cn2cncn2)c1)N1CCCC[C@@H]1c1[nH]ncc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H23F3N6O/c26-25(27,28)20-9-7-18(8-10-20)21-13-30-32-23(21)22-6-1-2-11-34(22)24(35)19-5-3-4-17(12-19)14-33-16-29-15-31-33/h3-5,7-10,12-13,15-16,22H,1-2,6,11,14H2,(H,30,32)/t22-/m1/s1
InChIKeyANRXDDZAFFGDKF-JOCHJYFZSA-N
MW480.49 g/mol
LogP5.10
Rot. Bonds5

About [3-(1,2,4-triazol-1-ylmethyl)phenyl]-[(2R)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone

[3-(1,2,4-triazol-1-ylmethyl)phenyl]-[(2R)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone (PubChem CID 129453410) has the molecular formula C25H23F3N6O and a molecular weight of 480.49 g/mol. Its IUPAC name is [3-(1,2,4-triazol-1-ylmethyl)phenyl]-[(2R)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(1,2,4-triazol-1-ylmethyl)phenyl]-[(2R)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
PubChem CID129453410
Molecular FormulaC25H23F3N6O
Molecular Weight480.49 g/mol
Exact Mass480.19
IUPAC Name[3-(1,2,4-triazol-1-ylmethyl)phenyl]-[(2R)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
SMILESO=C(c1cccc(Cn2cncn2)c1)N1CCCC[C@@H]1c1[nH]ncc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H23F3N6O/c26-25(27,28)20-9-7-18(8-10-20)21-13-30-32-23(21)22-6-1-2-11-34(22)24(35)19-5-3-4-17(12-19)14-33-16-29-15-31-33/h3-5,7-10,12-13,15-16,22H,1-2,6,11,14H2,(H,30,32)/t22-/m1/s1
InChIKeyANRXDDZAFFGDKF-JOCHJYFZSA-N
XLogP5.10
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(imidazol-1-ylmethyl)phenyl]-[(2R)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 129457542
[4-(pyrazol-1-ylmethyl)phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 132773606
[3-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 132780299
[4-(2-methoxyethoxy)phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 110076044
(3-fluorophenyl)-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 92568441
[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 132780300
1-[3-oxo-3-[(2R)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]propyl]piperidine-2,6-dione
CID 125012266
4-(pyrimidin-2-ylamino)-1-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one
CID 125018309
3-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 3159713
[3-(hydroxymethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129351286
2-(3-chlorophenyl)-1-[(2R)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 92568328
(4-chlorophenyl)-[(2S)-2-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 95816601

Frequently Asked Questions

What is the IUPAC name of [3-(1,2,4-triazol-1-ylmethyl)phenyl]-[(2R)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The IUPAC name of [3-(1,2,4-triazol-1-ylmethyl)phenyl]-[(2R)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone (CID 129453410) is [3-(1,2,4-triazol-1-ylmethyl)phenyl]-[(2R)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [3-(1,2,4-triazol-1-ylmethyl)phenyl]-[(2R)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for [3-(1,2,4-triazol-1-ylmethyl)phenyl]-[(2R)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone is O=C(c1cccc(Cn2cncn2)c1)N1CCCC[C@@H]1c1[nH]ncc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [3-(1,2,4-triazol-1-ylmethyl)phenyl]-[(2R)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The InChIKey is ANRXDDZAFFGDKF-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23F3N6O/c26-25(27,28)20-9-7-18(8-10-20)21-13-30-32-23(21)22-6-1-2-11-34(22)24(35)19-5-3-4-17(12-19)14-33-16-29-15-31-33/h3-5,7-10,12-13,15-16,22H,1-2,6,11,14H2,(H,30,32)/t22-/m1/s1.
What are the key properties of [3-(1,2,4-triazol-1-ylmethyl)phenyl]-[(2R)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
[3-(1,2,4-triazol-1-ylmethyl)phenyl]-[(2R)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone has a molecular weight of 480.49 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,2,4-triazol-1-ylmethyl)phenyl]-[(2R)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 129453410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).