[1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate

C21H25F3N4O3 — CID 166200370

IUPAC[1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OCC1CCCCN1C(=O)c1cccc(-n2nccc2C(F)(F)F)c1
InChIInChI=1S/C21H25F3N4O3/c1-14(2)26-20(30)31-13-17-7-3-4-11-27(17)19(29)15-6-5-8-16(12-15)28-18(9-10-25-28)21(22,23)24/h5-6,8-10,12,14,17H,3-4,7,11,13H2,1-2H3,(H,26,30)
InChIKeyFTZTUUKWNVDRJU-UHFFFAOYSA-N
MW438.45 g/mol
LogP4.02
Rot. Bonds5

About [1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate

[1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate (PubChem CID 166200370) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is [1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate
PubChem CID166200370
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC Name[1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OCC1CCCCN1C(=O)c1cccc(-n2nccc2C(F)(F)F)c1
InChIInChI=1S/C21H25F3N4O3/c1-14(2)26-20(30)31-13-17-7-3-4-11-27(17)19(29)15-6-5-8-16(12-15)28-18(9-10-25-28)21(22,23)24/h5-6,8-10,12,14,17H,3-4,7,11,13H2,1-2H3,(H,26,30)
InChIKeyFTZTUUKWNVDRJU-UHFFFAOYSA-N
XLogP4.02
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone
CID 124592426
(4-aminopiperidin-1-yl)-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone;hydrochloride
CID 122147560
N-[(2S)-1-aminopropan-2-yl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 120505817
[3-(methylaminomethyl)piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone
CID 119398944
N-(1-amino-2-cyclopropylpropan-2-yl)-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 119575990
N-(2-amino-2-methylpropyl)-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide;hydrochloride
CID 119630682
4-fluoro-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-2-carbonitrile
CID 166410725
ethyl 3-cyano-3-[[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]propanoate
CID 166415900
[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride
CID 119648835
[1-[3-(triazol-1-yl)benzoyl]piperidin-2-yl]methyl morpholine-4-carboxylate
CID 126803064
N-(2-amino-2-ethylbutyl)-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 119643925
N-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 139002833

Frequently Asked Questions

What is the IUPAC name of [1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate?
The IUPAC name of [1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate (CID 166200370) is [1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate.
What is the SMILES notation for [1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate?
The canonical SMILES for [1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate is CC(C)NC(=O)OCC1CCCCN1C(=O)c1cccc(-n2nccc2C(F)(F)F)c1.
What is the InChIKey of [1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate?
The InChIKey is FTZTUUKWNVDRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-14(2)26-20(30)31-13-17-7-3-4-11-27(17)19(29)15-6-5-8-16(12-15)28-18(9-10-25-28)21(22,23)24/h5-6,8-10,12,14,17H,3-4,7,11,13H2,1-2H3,(H,26,30).
What are the key properties of [1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate?
[1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate has a molecular weight of 438.45 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate is sourced from PubChem (CID 166200370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).