tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-phenylpiperidin-3-yl]-N-methylcarbamate

C29H35F6N3O3 — CID 87889355

IUPACtert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-phenylpiperidin-3-yl]-N-methylcarbamate
SMILESCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)N1CCCC(N(C)C(=O)OC(C)(C)C)C1c1ccccc1
InChIInChI=1S/C29H35F6N3O3/c1-18(20-15-21(28(30,31)32)17-22(16-20)29(33,34)35)36(5)25(39)38-14-10-13-23(24(38)19-11-8-7-9-12-19)37(6)26(40)41-27(2,3)4/h7-9,11-12,15-18,23-24H,10,13-14H2,1-6H3
InChIKeyNNXNTVITNRHKEP-UHFFFAOYSA-N
MW587.61 g/mol
LogP7.91
Rot. Bonds4

About tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-phenylpiperidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-phenylpiperidin-3-yl]-N-methylcarbamate (PubChem CID 87889355) has the molecular formula C29H35F6N3O3 and a molecular weight of 587.61 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-phenylpiperidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-phenylpiperidin-3-yl]-N-methylcarbamate
PubChem CID87889355
Molecular FormulaC29H35F6N3O3
Molecular Weight587.61 g/mol
Exact Mass587.26
IUPAC Nametert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-phenylpiperidin-3-yl]-N-methylcarbamate
SMILESCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)N1CCCC(N(C)C(=O)OC(C)(C)C)C1c1ccccc1
InChIInChI=1S/C29H35F6N3O3/c1-18(20-15-21(28(30,31)32)17-22(16-20)29(33,34)35)36(5)25(39)38-14-10-13-23(24(38)19-11-8-7-9-12-19)37(6)26(40)41-27(2,3)4/h7-9,11-12,15-18,23-24H,10,13-14H2,1-6H3
InChIKeyNNXNTVITNRHKEP-UHFFFAOYSA-N
XLogP7.91
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.61
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-phenylpiperidin-3-yl]-N-methylcarbamate 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

tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamate
CID 11456226
(2R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(2-methylphenyl)piperidine-1-carboxamide
CID 142832462
(2R,3R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-3-formyl-N-methylpiperidine-1-carboxamide
CID 91458636
(3aS)-2-acetyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
CID 89037887
(1S,2S,5S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(methylaminomethyl)-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 11691801
(3S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[cyclohexyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide
CID 11180806
3-(aminomethyl)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide
CID 11364153
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methylpiperidine-1-carboxamide
CID 89088714
(2R,3S)-3-(azetidin-1-ylmethyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide
CID 91048882
1-(1-acetylpiperidine-4-carbonyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-phenylpiperidine-4-carboxamide
CID 87620656
tert-butyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-[[2-(2-methylpropoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]amino]-2-phenylpiperidine-1-carboxylate
CID 67619430
(2R,3S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-3-(methylaminomethyl)pyrrolidine-1-carboxamide
CID 91066637

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-phenylpiperidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-phenylpiperidin-3-yl]-N-methylcarbamate (CID 87889355) is tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-phenylpiperidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-phenylpiperidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-phenylpiperidin-3-yl]-N-methylcarbamate is CC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)N1CCCC(N(C)C(=O)OC(C)(C)C)C1c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-phenylpiperidin-3-yl]-N-methylcarbamate?
The InChIKey is NNXNTVITNRHKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F6N3O3/c1-18(20-15-21(28(30,31)32)17-22(16-20)29(33,34)35)36(5)25(39)38-14-10-13-23(24(38)19-11-8-7-9-12-19)37(6)26(40)41-27(2,3)4/h7-9,11-12,15-18,23-24H,10,13-14H2,1-6H3.
What are the key properties of tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-phenylpiperidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-phenylpiperidin-3-yl]-N-methylcarbamate has a molecular weight of 587.61 g/mol, XLogP of 7.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-phenylpiperidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 87889355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).