tert-butyl 4-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate

C29H33F7N2O3 — CID 87665157

IUPACtert-butyl 4-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESC[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)CC1(c2ccc(F)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H33F7N2O3/c1-18(19-14-21(28(31,32)33)16-22(15-19)29(34,35)36)37(5)24(39)17-27(20-6-8-23(30)9-7-20)10-12-38(13-11-27)25(40)41-26(2,3)4/h6-9,14-16,18H,10-13,17H2,1-5H3/t18-/m0/s1
InChIKeyQFPIZZGNAOWCQJ-SFHVURJKSA-N
MW590.58 g/mol
LogP7.74
Rot. Bonds5

About tert-butyl 4-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate

tert-butyl 4-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 87665157) has the molecular formula C29H33F7N2O3 and a molecular weight of 590.58 g/mol. Its IUPAC name is tert-butyl 4-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
PubChem CID87665157
Molecular FormulaC29H33F7N2O3
Molecular Weight590.58 g/mol
Exact Mass590.24
IUPAC Nametert-butyl 4-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESC[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)CC1(c2ccc(F)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H33F7N2O3/c1-18(19-14-21(28(31,32)33)16-22(15-19)29(34,35)36)37(5)24(39)17-27(20-6-8-23(30)9-7-20)10-12-38(13-11-27)25(40)41-26(2,3)4/h6-9,14-16,18H,10-13,17H2,1-5H3/t18-/m0/s1
InChIKeyQFPIZZGNAOWCQJ-SFHVURJKSA-N
XLogP7.74
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.58
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate 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

N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4-fluorophenyl)piperidin-4-yl]-N-methylacetamide
CID 87665080
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(1-methyl-4-phenylpiperidin-4-yl)acetamide
CID 87664806
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(4-phenylpiperidin-4-yl)acetamide
CID 87666594
tert-butyl (3S,4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 16757297
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide
CID 87881125
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-1-yl)-N-methylpropanamide
CID 87915603
tert-butyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 66523359
tert-butyl 4-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 90919304
tert-butyl 4-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidine-1-carboxylate
CID 163385674
tert-butyl 4-hydroxy-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 163385509
tert-butyl 4-[4-[(4-fluorophenyl)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate
CID 22599961
tert-butyl 4-(acetyloxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 91320906

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate (CID 87665157) is tert-butyl 4-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate is C[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)CC1(c2ccc(F)cc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is QFPIZZGNAOWCQJ-SFHVURJKSA-N. The full InChI is InChI=1S/C29H33F7N2O3/c1-18(19-14-21(28(31,32)33)16-22(15-19)29(34,35)36)37(5)24(39)17-27(20-6-8-23(30)9-7-20)10-12-38(13-11-27)25(40)41-26(2,3)4/h6-9,14-16,18H,10-13,17H2,1-5H3/t18-/m0/s1.
What are the key properties of tert-butyl 4-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?
tert-butyl 4-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 590.58 g/mol, XLogP of 7.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 87665157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).