4,4,4-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one

C16H21F3N6O — CID 97122282

IUPAC4,4,4-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
SMILESCn1c(Cn2cccn2)nnc1[C@H]1CCCN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C16H21F3N6O/c1-23-13(11-25-9-3-7-20-25)21-22-15(23)12-4-2-8-24(10-12)14(26)5-6-16(17,18)19/h3,7,9,12H,2,4-6,8,10-11H2,1H3/t12-/m0/s1
InChIKeyGOXCAVLGPFMUDQ-LBPRGKRZSA-N
MW370.38 g/mol
LogP2.11
Rot. Bonds5

About 4,4,4-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one (PubChem CID 97122282) has the molecular formula C16H21F3N6O and a molecular weight of 370.38 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
PubChem CID97122282
Molecular FormulaC16H21F3N6O
Molecular Weight370.38 g/mol
Exact Mass370.17
IUPAC Name4,4,4-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
SMILESCn1c(Cn2cccn2)nnc1[C@H]1CCCN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C16H21F3N6O/c1-23-13(11-25-9-3-7-20-25)21-22-15(23)12-4-2-8-24(10-12)14(26)5-6-16(17,18)19/h3,7,9,12H,2,4-6,8,10-11H2,1H3/t12-/m0/s1
InChIKeyGOXCAVLGPFMUDQ-LBPRGKRZSA-N
XLogP2.11
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,4,4-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-N-(2-pyrazol-1-ylethyl)piperidin-3-amine
CID 56802419
1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-N-(2-pyrazol-1-ylethyl)piperidin-3-amine
CID 56803215
3-(4-methyl-1,2,4-triazol-3-yl)-N-(3-pyrazol-1-ylpropyl)piperidine-1-carboxamide
CID 71893316
4-Pyrazol-1-yl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-1-one
CID 72145752
1-[3-(5-Propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 72147123
1-[3-(5-Methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 72147303
3-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-N-methylpropanamide
CID 72855840
4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-propionylpiperidine
CID 72871284
4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide
CID 72883001
2-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-N,N-dimethylacetamide
CID 72896291
propyl 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 72931829
3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]piperidine
CID 72873959

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one (CID 97122282) is 4,4,4-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one is Cn1c(Cn2cccn2)nnc1[C@H]1CCCN(C(=O)CCC(F)(F)F)C1.
What is the InChIKey of 4,4,4-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
The InChIKey is GOXCAVLGPFMUDQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21F3N6O/c1-23-13(11-25-9-3-7-20-25)21-22-15(23)12-4-2-8-24(10-12)14(26)5-6-16(17,18)19/h3,7,9,12H,2,4-6,8,10-11H2,1H3/t12-/m0/s1.
What are the key properties of 4,4,4-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one has a molecular weight of 370.38 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 97122282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).