2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone

C14H22F3N5O — CID 95898177

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESCc1nnc(CN(C)CC(=O)N2CCC[C@H](C(F)(F)F)C2)n1C
InChIInChI=1S/C14H22F3N5O/c1-10-18-19-12(21(10)3)8-20(2)9-13(23)22-6-4-5-11(7-22)14(15,16)17/h11H,4-9H2,1-3H3/t11-/m0/s1
InChIKeySBKCHSXSZYMGBY-NSHDSACASA-N
MW333.36 g/mol
LogP1.36
Rot. Bonds4

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone (PubChem CID 95898177) has the molecular formula C14H22F3N5O and a molecular weight of 333.36 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone
PubChem CID95898177
Molecular FormulaC14H22F3N5O
Molecular Weight333.36 g/mol
Exact Mass333.18
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESCc1nnc(CN(C)CC(=O)N2CCC[C@H](C(F)(F)F)C2)n1C
InChIInChI=1S/C14H22F3N5O/c1-10-18-19-12(21(10)3)8-20(2)9-13(23)22-6-4-5-11(7-22)14(15,16)17/h11H,4-9H2,1-3H3/t11-/m0/s1
InChIKeySBKCHSXSZYMGBY-NSHDSACASA-N
XLogP1.36
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone (CID 95898177) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone is Cc1nnc(CN(C)CC(=O)N2CCC[C@H](C(F)(F)F)C2)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone?
The InChIKey is SBKCHSXSZYMGBY-NSHDSACASA-N. The full InChI is InChI=1S/C14H22F3N5O/c1-10-18-19-12(21(10)3)8-20(2)9-13(23)22-6-4-5-11(7-22)14(15,16)17/h11H,4-9H2,1-3H3/t11-/m0/s1.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone has a molecular weight of 333.36 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 95898177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).