2,2,2-trifluoroethyl N-[2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-oxoethyl]carbamate

C21H27F3N2O4 — CID 78905471

IUPAC2,2,2-trifluoroethyl N-[2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)Cc1ccc(C(=O)C2CCN(C(=O)CNC(=O)OCC(F)(F)F)CC2)cc1
InChIInChI=1S/C21H27F3N2O4/c1-14(2)11-15-3-5-16(6-4-15)19(28)17-7-9-26(10-8-17)18(27)12-25-20(29)30-13-21(22,23)24/h3-6,14,17H,7-13H2,1-2H3,(H,25,29)
InChIKeyOWIODYNFTCAAES-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.59
Rot. Bonds7

About 2,2,2-trifluoroethyl N-[2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-oxoethyl]carbamate

2,2,2-trifluoroethyl N-[2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 78905471) has the molecular formula C21H27F3N2O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-oxoethyl]carbamate
PubChem CID78905471
Molecular FormulaC21H27F3N2O4
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Name2,2,2-trifluoroethyl N-[2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)Cc1ccc(C(=O)C2CCN(C(=O)CNC(=O)OCC(F)(F)F)CC2)cc1
InChIInChI=1S/C21H27F3N2O4/c1-14(2)11-15-3-5-16(6-4-15)19(28)17-7-9-26(10-8-17)18(27)12-25-20(29)30-13-21(22,23)24/h3-6,14,17H,7-13H2,1-2H3,(H,25,29)
InChIKeyOWIODYNFTCAAES-UHFFFAOYSA-N
XLogP3.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-methyl-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]pentan-1-one
CID 119734570
[4-(2-methylpropyl)phenyl]-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]methanone
CID 51115939
[1-[4-(difluoromethylsulfonyl)benzoyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 55707770
1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119734575
[1-[4-(2-methylpropyl)benzoyl]piperidin-4-yl]-(2,4,6-trifluorophenyl)methanone
CID 86953089
2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]acetonitrile
CID 60500740
[1-(3-methylbenzoyl)piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 55707739
1-[2-[4-(2-methylpropyl)phenyl]acetyl]piperidine-4-carboxamide
CID 51218966
[1-(5-amino-2-methylbenzoyl)piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 120623759
N-[3-[4-[4-(2-methylpropyl)benzoyl]piperidine-1-carbonyl]phenyl]acetamide
CID 55707534
[1-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 55841224
[4-(2-methylpropyl)phenyl]-(oxan-4-yl)methanone
CID 62906178

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-oxoethyl]carbamate (CID 78905471) is 2,2,2-trifluoroethyl N-[2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-oxoethyl]carbamate is CC(C)Cc1ccc(C(=O)C2CCN(C(=O)CNC(=O)OCC(F)(F)F)CC2)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is OWIODYNFTCAAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O4/c1-14(2)11-15-3-5-16(6-4-15)19(28)17-7-9-26(10-8-17)18(27)12-25-20(29)30-13-21(22,23)24/h3-6,14,17H,7-13H2,1-2H3,(H,25,29).
What are the key properties of 2,2,2-trifluoroethyl N-[2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-oxoethyl]carbamate?
2,2,2-trifluoroethyl N-[2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 428.45 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 78905471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).