[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone

C18H16F3N5O — CID 110235256

IUPAC[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCCC(c2cc(C(F)F)n3ncnc3n2)C1
InChIInChI=1S/C18H16F3N5O/c19-13-5-3-11(4-6-13)17(27)25-7-1-2-12(9-25)14-8-15(16(20)21)26-18(24-14)22-10-23-26/h3-6,8,10,12,16H,1-2,7,9H2
InChIKeyNRNAWTDNVKCCKX-UHFFFAOYSA-N
MW375.35 g/mol
LogP3.22
Rot. Bonds3

About [3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone

[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 110235256) has the molecular formula C18H16F3N5O and a molecular weight of 375.35 g/mol. Its IUPAC name is [3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
PubChem CID110235256
Molecular FormulaC18H16F3N5O
Molecular Weight375.35 g/mol
Exact Mass375.13
IUPAC Name[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCCC(c2cc(C(F)F)n3ncnc3n2)C1
InChIInChI=1S/C18H16F3N5O/c19-13-5-3-11(4-6-13)17(27)25-7-1-2-12(9-25)14-8-15(16(20)21)26-18(24-14)22-10-23-26/h3-6,8,10,12,16H,1-2,7,9H2
InChIKeyNRNAWTDNVKCCKX-UHFFFAOYSA-N
XLogP3.22
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone
CID 110235252
1-[(3R)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 95854955
1-[(3S)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 95854952
1-[(3R)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 95854951
1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one
CID 110235313
(4-fluorophenyl)-[3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 110249296
1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-thiophen-2-ylpropan-1-one
CID 110235317
5-[1-(cyclohexylmethyl)piperidin-3-yl]-7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 110235268
(6-fluoronaphthalen-2-yl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118470899
(4-fluorophenyl)-[(3S)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95093694
7-(difluoromethyl)-5-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 92601814
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763

Frequently Asked Questions

What is the IUPAC name of [3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone (CID 110235256) is [3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1CCCC(c2cc(C(F)F)n3ncnc3n2)C1.
What is the InChIKey of [3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is NRNAWTDNVKCCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O/c19-13-5-3-11(4-6-13)17(27)25-7-1-2-12(9-25)14-8-15(16(20)21)26-18(24-14)22-10-23-26/h3-6,8,10,12,16H,1-2,7,9H2.
What are the key properties of [3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone?
[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 375.35 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 110235256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).