4-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-1-methylpiperidine

C19H32FN5 — CID 171141371

IUPAC4-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-1-methylpiperidine
SMILESCN1CCC(N2CC(CF)C(c3nc(C4CCCCC4)n[nH]3)C2)CC1
InChIInChI=1S/C19H32FN5/c1-24-9-7-16(8-10-24)25-12-15(11-20)17(13-25)19-21-18(22-23-19)14-5-3-2-4-6-14/h14-17H,2-13H2,1H3,(H,21,22,23)
InChIKeyZVWWCLCSNYPNIA-UHFFFAOYSA-N
MW349.50 g/mol
LogP2.93
Rot. Bonds4

About 4-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-1-methylpiperidine

4-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-1-methylpiperidine (PubChem CID 171141371) has the molecular formula C19H32FN5 and a molecular weight of 349.50 g/mol. Its IUPAC name is 4-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-1-methylpiperidine.

Molecular Properties

Compound Name4-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-1-methylpiperidine
PubChem CID171141371
Molecular FormulaC19H32FN5
Molecular Weight349.50 g/mol
Exact Mass349.26
IUPAC Name4-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-1-methylpiperidine
SMILESCN1CCC(N2CC(CF)C(c3nc(C4CCCCC4)n[nH]3)C2)CC1
InChIInChI=1S/C19H32FN5/c1-24-9-7-16(8-10-24)25-12-15(11-20)17(13-25)19-21-18(22-23-19)14-5-3-2-4-6-14/h14-17H,2-13H2,1H3,(H,21,22,23)
InChIKeyZVWWCLCSNYPNIA-UHFFFAOYSA-N
XLogP2.93
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine
CID 171144896
3-cyclohexyl-5-[4-(fluoromethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole
CID 171144835
1-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 171144881
3-cyclopentyl-5-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole
CID 104622352
[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone
CID 171141604
[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone
CID 171141701
[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 171141390
3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N-ethylpiperidine-1-carboxamide
CID 75476886
(3R)-3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N-ethylpiperidine-1-carboxamide
CID 97350725
4-(3-cyclopentyl-1H-1,2,4-triazol-5-yl)-N-ethyloxolan-3-amine
CID 66247471
1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(1-methylpiperidin-4-yl)ethanone
CID 146070358
2-tert-butyl-4-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylic acid
CID 118163712

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-1-methylpiperidine?
The IUPAC name of 4-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-1-methylpiperidine (CID 171141371) is 4-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-1-methylpiperidine.
What is the SMILES notation for 4-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-1-methylpiperidine?
The canonical SMILES for 4-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-1-methylpiperidine is CN1CCC(N2CC(CF)C(c3nc(C4CCCCC4)n[nH]3)C2)CC1.
What is the InChIKey of 4-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-1-methylpiperidine?
The InChIKey is ZVWWCLCSNYPNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32FN5/c1-24-9-7-16(8-10-24)25-12-15(11-20)17(13-25)19-21-18(22-23-19)14-5-3-2-4-6-14/h14-17H,2-13H2,1H3,(H,21,22,23).
What are the key properties of 4-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-1-methylpiperidine?
4-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-1-methylpiperidine has a molecular weight of 349.50 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-1-methylpiperidine is sourced from PubChem (CID 171141371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).