tert-butyl-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]carbamic acid

C20H27F3N2O3 — CID 67331195

IUPACtert-butyl-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCC(C(=O)NCc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H27F3N2O3/c1-19(2,3)25(18(27)28)15-10-8-13(9-11-15)17(26)24-12-14-6-4-5-7-16(14)20(21,22)23/h4-7,13,15H,8-12H2,1-3H3,(H,24,26)(H,27,28)
InChIKeyJNRBDGOOFZZBQS-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.66
Rot. Bonds4

About tert-butyl-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]carbamic acid

tert-butyl-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]carbamic acid (PubChem CID 67331195) has the molecular formula C20H27F3N2O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is tert-butyl-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]carbamic acid
PubChem CID67331195
Molecular FormulaC20H27F3N2O3
Molecular Weight400.44 g/mol
Exact Mass400.20
IUPAC Nametert-butyl-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCC(C(=O)NCc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H27F3N2O3/c1-19(2,3)25(18(27)28)15-10-8-13(9-11-15)17(26)24-12-14-6-4-5-7-16(14)20(21,22)23/h4-7,13,15H,8-12H2,1-3H3,(H,24,26)(H,27,28)
InChIKeyJNRBDGOOFZZBQS-UHFFFAOYSA-N
XLogP4.66
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-N-[[2-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 66010679
3-amino-N-[[2-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119705493
3-amino-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119705497
N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide;hydrochloride
CID 119279719
1-[4,6-bis(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 25261927
1-[4,6-bis[2-(dimethylamino)ethyl-methylamino]-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 25261925
2-amino-2-cyclopropyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 62879952
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
CID 67195679
4-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 59242543
(3S)-1-(2-methoxyethyl)-6-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 25378624
N-[(2-methylphenyl)methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 27839070
1-[4-(dimethylamino)pyrimidin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 53165559

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]carbamic acid?
The IUPAC name of tert-butyl-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]carbamic acid (CID 67331195) is tert-butyl-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]carbamic acid is CC(C)(C)N(C(=O)O)C1CCC(C(=O)NCc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]carbamic acid?
The InChIKey is JNRBDGOOFZZBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O3/c1-19(2,3)25(18(27)28)15-10-8-13(9-11-15)17(26)24-12-14-6-4-5-7-16(14)20(21,22)23/h4-7,13,15H,8-12H2,1-3H3,(H,24,26)(H,27,28).
What are the key properties of tert-butyl-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]carbamic acid?
tert-butyl-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]carbamic acid has a molecular weight of 400.44 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 67331195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).