tert-butyl 4-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate

C19H24ClF3N2O3 — CID 171622018

IUPACtert-butyl 4-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C19H24ClF3N2O3/c1-18(2,3)28-17(27)25-8-6-12(7-9-25)16(26)24-11-13-4-5-14(20)10-15(13)19(21,22)23/h4-5,10,12H,6-9,11H2,1-3H3,(H,24,26)
InChIKeyICZXOBAZZFLKDX-UHFFFAOYSA-N
MW420.86 g/mol
LogP4.62
Rot. Bonds3

About tert-butyl 4-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 171622018) has the molecular formula C19H24ClF3N2O3 and a molecular weight of 420.86 g/mol. Its IUPAC name is tert-butyl 4-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
PubChem CID171622018
Molecular FormulaC19H24ClF3N2O3
Molecular Weight420.86 g/mol
Exact Mass420.14
IUPAC Nametert-butyl 4-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C19H24ClF3N2O3/c1-18(2,3)28-17(27)25-8-6-12(7-9-25)16(26)24-11-13-4-5-14(20)10-15(13)19(21,22)23/h4-5,10,12H,6-9,11H2,1-3H3,(H,24,26)
InChIKeyICZXOBAZZFLKDX-UHFFFAOYSA-N
XLogP4.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 134799788
N-[[2-(3-chlorophenyl)phenyl]methyl]-N-methylpiperidine-4-carboxamide
CID 46890961
1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2,2-difluoroethyl)piperidine-4-carboxamide
CID 134800670
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
N-(3-chloro-2-methylbenzyl)-4-(2-oxopiperidin-1-yl)butanamide
CID 131944274
tert-butyl N-[2-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]carbamate
CID 22264487
tert-butyl N-[2-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate
CID 22264909
tert-butyl N-[2-(4-chlorophenyl)-4-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]carbamate
CID 53935211
1,1-Dimethylethyl 4-[{[2-(trifluoromethyl)-3-chlorophenyl]methyl}(2-methylpropyl)amino]-piperidine-1-carboxylate
CID 57428698
tert-butyl N-[1-[2-(4-chlorophenyl)-2,2-difluoroacetyl]piperidin-4-yl]carbamate
CID 57690420
N-[(1R)-1-(4-chloro-5-fluoro-2-piperidin-4-ylphenyl)propyl]acetamide
CID 57908324

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate (CID 171622018) is tert-butyl 4-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is ICZXOBAZZFLKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClF3N2O3/c1-18(2,3)28-17(27)25-8-6-12(7-9-25)16(26)24-11-13-4-5-14(20)10-15(13)19(21,22)23/h4-5,10,12H,6-9,11H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl 4-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 420.86 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 171622018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).