1-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,3-difluoro-2,2-dimethylpropan-1-one

C14H22F2N4O — CID 124742926

IUPAC1-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,3-difluoro-2,2-dimethylpropan-1-one
SMILESCCn1cnnc1[C@H]1CCCN(C(=O)C(C)(C)C(F)F)C1
InChIInChI=1S/C14H22F2N4O/c1-4-19-9-17-18-11(19)10-6-5-7-20(8-10)13(21)14(2,3)12(15)16/h9-10,12H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyYKASIGPOQXXAKW-JTQLQIEISA-N
MW300.35 g/mol
LogP2.30
Rot. Bonds4

About 1-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,3-difluoro-2,2-dimethylpropan-1-one

1-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,3-difluoro-2,2-dimethylpropan-1-one (PubChem CID 124742926) has the molecular formula C14H22F2N4O and a molecular weight of 300.35 g/mol. Its IUPAC name is 1-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,3-difluoro-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,3-difluoro-2,2-dimethylpropan-1-one
PubChem CID124742926
Molecular FormulaC14H22F2N4O
Molecular Weight300.35 g/mol
Exact Mass300.18
IUPAC Name1-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,3-difluoro-2,2-dimethylpropan-1-one
SMILESCCn1cnnc1[C@H]1CCCN(C(=O)C(C)(C)C(F)F)C1
InChIInChI=1S/C14H22F2N4O/c1-4-19-9-17-18-11(19)10-6-5-7-20(8-10)13(21)14(2,3)12(15)16/h9-10,12H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyYKASIGPOQXXAKW-JTQLQIEISA-N
XLogP2.30
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 72114194
Cyclopropyl-[4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone
CID 91919511
Cyclopentyl-[4-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 53192598
1-{3-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]piperidino}-3-methyl-1-butanone
CID 91924099
Cyclopentyl-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone
CID 110203890
(5S)-1-cyclopentyl-5-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one
CID 129625577
(3S)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one
CID 164641363
(3,3-difluoropyrrolidin-1-yl)-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone
CID 164642652
1-ethyl-N-methyl-N-{[8-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}cyclopropane-1-carboxamide
CID 136560297
3,3,3-Trifluoro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 45819245
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 51084737
[4-(4-Methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
CID 53523422

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,3-difluoro-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,3-difluoro-2,2-dimethylpropan-1-one (CID 124742926) is 1-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,3-difluoro-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,3-difluoro-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,3-difluoro-2,2-dimethylpropan-1-one is CCn1cnnc1[C@H]1CCCN(C(=O)C(C)(C)C(F)F)C1.
What is the InChIKey of 1-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,3-difluoro-2,2-dimethylpropan-1-one?
The InChIKey is YKASIGPOQXXAKW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22F2N4O/c1-4-19-9-17-18-11(19)10-6-5-7-20(8-10)13(21)14(2,3)12(15)16/h9-10,12H,4-8H2,1-3H3/t10-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,3-difluoro-2,2-dimethylpropan-1-one?
1-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,3-difluoro-2,2-dimethylpropan-1-one has a molecular weight of 300.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3,3-difluoro-2,2-dimethylpropan-1-one is sourced from PubChem (CID 124742926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).