1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-2-(tetrazol-1-yl)ethanone

C13H16F3N7O — CID 129346399

IUPAC1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-2-(tetrazol-1-yl)ethanone
SMILESCn1cc(C(F)(F)F)nc1[C@H]1CCCN(C(=O)Cn2cnnn2)C1
InChIInChI=1S/C13H16F3N7O/c1-21-6-10(13(14,15)16)18-12(21)9-3-2-4-22(5-9)11(24)7-23-8-17-19-20-23/h6,8-9H,2-5,7H2,1H3/t9-/m0/s1
InChIKeyATHJZYMOZYWWDD-VIFPVBQESA-N
MW343.31 g/mol
LogP0.83
Rot. Bonds3

About 1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-2-(tetrazol-1-yl)ethanone

1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-2-(tetrazol-1-yl)ethanone (PubChem CID 129346399) has the molecular formula C13H16F3N7O and a molecular weight of 343.31 g/mol. Its IUPAC name is 1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-2-(tetrazol-1-yl)ethanone
PubChem CID129346399
Molecular FormulaC13H16F3N7O
Molecular Weight343.31 g/mol
Exact Mass343.14
IUPAC Name1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-2-(tetrazol-1-yl)ethanone
SMILESCn1cc(C(F)(F)F)nc1[C@H]1CCCN(C(=O)Cn2cnnn2)C1
InChIInChI=1S/C13H16F3N7O/c1-21-6-10(13(14,15)16)18-12(21)9-3-2-4-22(5-9)11(24)7-23-8-17-19-20-23/h6,8-9H,2-5,7H2,1H3/t9-/m0/s1
InChIKeyATHJZYMOZYWWDD-VIFPVBQESA-N
XLogP0.83
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 128992860
3-methyl-8-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5H-pyrido[1,2-a][1,4]diazepine-1,7-dione
CID 146383833
(1-methylimidazol-2-yl)-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone
CID 71989236
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3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(3,3,3-trifluoropropanoyl)piperidine
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3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutanoyl)piperidine
CID 72929146
3,3,3-trifluoro-1-[(3R)-3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
CID 97190397
3,3,3-trifluoro-1-[(3S)-3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
CID 97190398
3,3,3-trifluoro-1-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
CID 97207954
3,3,3-trifluoro-1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
CID 97207955
4,4,4-trifluoro-1-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
CID 97208013

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-2-(tetrazol-1-yl)ethanone (CID 129346399) is 1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-2-(tetrazol-1-yl)ethanone is Cn1cc(C(F)(F)F)nc1[C@H]1CCCN(C(=O)Cn2cnnn2)C1.
What is the InChIKey of 1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-2-(tetrazol-1-yl)ethanone?
The InChIKey is ATHJZYMOZYWWDD-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16F3N7O/c1-21-6-10(13(14,15)16)18-12(21)9-3-2-4-22(5-9)11(24)7-23-8-17-19-20-23/h6,8-9H,2-5,7H2,1H3/t9-/m0/s1.
What are the key properties of 1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-2-(tetrazol-1-yl)ethanone?
1-[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-2-(tetrazol-1-yl)ethanone has a molecular weight of 343.31 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 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]-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 129346399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).