tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-[(4-chlorophenyl)methyl]-6-ethylpiperidine-1-carboxylate

C28H33ClF6N2O2 — CID 25009818

IUPACtert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-[(4-chlorophenyl)methyl]-6-ethylpiperidine-1-carboxylate
SMILESCCC1CC(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(Cc2ccc(Cl)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H33ClF6N2O2/c1-5-23-14-22(36-16-18-10-19(27(30,31)32)13-20(11-18)28(33,34)35)15-24(12-17-6-8-21(29)9-7-17)37(23)25(38)39-26(2,3)4/h6-11,13,22-24,36H,5,12,14-16H2,1-4H3
InChIKeyYMGQBSZKQZNAJB-UHFFFAOYSA-N
MW579.03 g/mol
LogP8.26
Rot. Bonds6

About tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-[(4-chlorophenyl)methyl]-6-ethylpiperidine-1-carboxylate

tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-[(4-chlorophenyl)methyl]-6-ethylpiperidine-1-carboxylate (PubChem CID 25009818) has the molecular formula C28H33ClF6N2O2 and a molecular weight of 579.03 g/mol. Its IUPAC name is tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-[(4-chlorophenyl)methyl]-6-ethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-[(4-chlorophenyl)methyl]-6-ethylpiperidine-1-carboxylate
PubChem CID25009818
Molecular FormulaC28H33ClF6N2O2
Molecular Weight579.03 g/mol
Exact Mass578.21
IUPAC Nametert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-[(4-chlorophenyl)methyl]-6-ethylpiperidine-1-carboxylate
SMILESCCC1CC(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(Cc2ccc(Cl)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H33ClF6N2O2/c1-5-23-14-22(36-16-18-10-19(27(30,31)32)13-20(11-18)28(33,34)35)15-24(12-17-6-8-21(29)9-7-17)37(23)25(38)39-26(2,3)4/h6-11,13,22-24,36H,5,12,14-16H2,1-4H3
InChIKeyYMGQBSZKQZNAJB-UHFFFAOYSA-N
XLogP8.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.03
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-[(4-chlorophenyl)methyl]-6-ethylpiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethylpiperidine-1-carboxylate
CID 57963505
JW651, >=98% (Hplc)
CID 71656315
tert-butyl N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]amino]methyl]phenyl]methyl]carbamate
CID 53324839
N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylpiperidin-1-yl)propanamide
CID 57392441
N-[1-(4-chlorophenyl)-2,2-difluoroethyl]-3-(4-phenylpiperidin-1-yl)propanamide
CID 57401145
N-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]butanamide
CID 21220195
tert-butyl N-(2-amino-1-(4-chloro-3-(trifluoromethyl)phenyl)ethyl)carbamate
CID 146081154
Tert-butyl 3-(2-chloro-4-fluorophenyl)piperazine-1-carboxylate
CID 122207166
tert-butyl (3R)-3-(4-chlorophenyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 124249080
Tert-butyl 3-(4-chlorophenyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 131874718
Tert-butyl 4-[(4-chlorophenyl)(phenyl)methyl]piperazine-1-carboxylate
CID 10110730
tert-butyl N-[(1R,2S)-2-amino-1,2-bis(4-chlorophenyl)ethyl]carbamate
CID 67125977

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-[(4-chlorophenyl)methyl]-6-ethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-[(4-chlorophenyl)methyl]-6-ethylpiperidine-1-carboxylate (CID 25009818) is tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-[(4-chlorophenyl)methyl]-6-ethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-[(4-chlorophenyl)methyl]-6-ethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-[(4-chlorophenyl)methyl]-6-ethylpiperidine-1-carboxylate is CCC1CC(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(Cc2ccc(Cl)cc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-[(4-chlorophenyl)methyl]-6-ethylpiperidine-1-carboxylate?
The InChIKey is YMGQBSZKQZNAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClF6N2O2/c1-5-23-14-22(36-16-18-10-19(27(30,31)32)13-20(11-18)28(33,34)35)15-24(12-17-6-8-21(29)9-7-17)37(23)25(38)39-26(2,3)4/h6-11,13,22-24,36H,5,12,14-16H2,1-4H3.
What are the key properties of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-[(4-chlorophenyl)methyl]-6-ethylpiperidine-1-carboxylate?
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-[(4-chlorophenyl)methyl]-6-ethylpiperidine-1-carboxylate has a molecular weight of 579.03 g/mol, XLogP of 8.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-[(4-chlorophenyl)methyl]-6-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 25009818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).