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

C16H21F3N6O — CID 97190398

IUPAC3,3,3-trifluoro-1-[(3S)-3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCc1nccn1Cc1nnc([C@H]2CCCN(C(=O)CC(F)(F)F)C2)n1C
InChIInChI=1S/C16H21F3N6O/c1-11-20-5-7-24(11)10-13-21-22-15(23(13)2)12-4-3-6-25(9-12)14(26)8-16(17,18)19/h5,7,12H,3-4,6,8-10H2,1-2H3/t12-/m0/s1
InChIKeyVYPAXJTVKXQVIF-LBPRGKRZSA-N
MW370.38 g/mol
LogP2.03
Rot. Bonds4

About 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

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 (PubChem CID 97190398) has the molecular formula C16H21F3N6O and a molecular weight of 370.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[(3S)-3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
PubChem CID97190398
Molecular FormulaC16H21F3N6O
Molecular Weight370.38 g/mol
Exact Mass370.17
IUPAC Name3,3,3-trifluoro-1-[(3S)-3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCc1nccn1Cc1nnc([C@H]2CCCN(C(=O)CC(F)(F)F)C2)n1C
InChIInChI=1S/C16H21F3N6O/c1-11-20-5-7-24(11)10-13-21-22-15(23(13)2)12-4-3-6-25(9-12)14(26)8-16(17,18)19/h5,7,12H,3-4,6,8-10H2,1-2H3/t12-/m0/s1
InChIKeyVYPAXJTVKXQVIF-LBPRGKRZSA-N
XLogP2.03
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-(2-imidazol-1-ylethyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 53505813
methyl 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70738536
3-(1H-imidazol-2-yl)-1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]piperidine
CID 70763873
1-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 71931806
1-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4-imidazol-1-ylbutan-1-one
CID 72142705
3-Imidazol-1-yl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 72142974
N,N-dimethyl-2-{2-[1-(4,4,4-trifluorobutanoyl)-4-piperidinyl]-1H-imidazol-1-yl}ethanamine
CID 72853722
4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine
CID 72871457
4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(1-methylcyclopropyl)carbonyl]piperidine
CID 72899496
1-(2,2-dimethylpropyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
CID 72905756
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(1-methylimidazol-2-yl)methyl]piperidine-1-carboxamide
CID 86769639
4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methoxy-2-methylpropanoyl)piperidine
CID 72837672

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nccn1Cc1nnc([C@H]2CCCN(C(=O)CC(F)(F)F)C2)n1C.
What is the InChIKey of 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?
The InChIKey is VYPAXJTVKXQVIF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21F3N6O/c1-11-20-5-7-24(11)10-13-21-22-15(23(13)2)12-4-3-6-25(9-12)14(26)8-16(17,18)19/h5,7,12H,3-4,6,8-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 370.38 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97190398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).