1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

C15H19F3N6O — CID 129345962

IUPAC1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCn1cc(C(F)(F)F)nc1[C@H]1CCCN(C(=O)CCn2cncn2)C1
InChIInChI=1S/C15H19F3N6O/c1-22-8-12(15(16,17)18)21-14(22)11-3-2-5-23(7-11)13(25)4-6-24-10-19-9-20-24/h8-11H,2-7H2,1H3/t11-/m0/s1
InChIKeySMIGAYFJSQKTKW-NSHDSACASA-N
MW356.35 g/mol
LogP1.83
Rot. Bonds4

About 1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 129345962) has the molecular formula C15H19F3N6O and a molecular weight of 356.35 g/mol. Its IUPAC name is 1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID129345962
Molecular FormulaC15H19F3N6O
Molecular Weight356.35 g/mol
Exact Mass356.16
IUPAC Name1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCn1cc(C(F)(F)F)nc1[C@H]1CCCN(C(=O)CCn2cncn2)C1
InChIInChI=1S/C15H19F3N6O/c1-22-8-12(15(16,17)18)21-14(22)11-3-2-5-23(7-11)13(25)4-6-24-10-19-9-20-24/h8-11H,2-7H2,1H3/t11-/m0/s1
InChIKeySMIGAYFJSQKTKW-NSHDSACASA-N
XLogP1.83
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 129345962) is 1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is Cn1cc(C(F)(F)F)nc1[C@H]1CCCN(C(=O)CCn2cncn2)C1.
What is the InChIKey of 1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is SMIGAYFJSQKTKW-NSHDSACASA-N. The full InChI is InChI=1S/C15H19F3N6O/c1-22-8-12(15(16,17)18)21-14(22)11-3-2-5-23(7-11)13(25)4-6-24-10-19-9-20-24/h8-11H,2-7H2,1H3/t11-/m0/s1.
What are the key properties of 1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 356.35 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 129345962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).