[(1R)-3-[[4-[3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexyl]carbamic acid

C21H22F3NO3 — CID 118524831

IUPAC[(1R)-3-[[4-[3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexyl]carbamic acid
SMILESO=C(O)N[C@@H]1CCCC(OCc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C21H22F3NO3/c22-21(23,24)17-4-1-3-16(11-17)15-9-7-14(8-10-15)13-28-19-6-2-5-18(12-19)25-20(26)27/h1,3-4,7-11,18-19,25H,2,5-6,12-13H2,(H,26,27)/t18-,19?/m1/s1
InChIKeyHZNNLTVFLLLUHQ-MRTLOADZSA-N
MW393.41 g/mol
LogP5.47
Rot. Bonds5

About [(1R)-3-[[4-[3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexyl]carbamic acid

[(1R)-3-[[4-[3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexyl]carbamic acid (PubChem CID 118524831) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is [(1R)-3-[[4-[3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1R)-3-[[4-[3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexyl]carbamic acid
PubChem CID118524831
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Name[(1R)-3-[[4-[3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexyl]carbamic acid
SMILESO=C(O)N[C@@H]1CCCC(OCc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C21H22F3NO3/c22-21(23,24)17-4-1-3-16(11-17)15-9-7-14(8-10-15)13-28-19-6-2-5-18(12-19)25-20(26)27/h1,3-4,7-11,18-19,25H,2,5-6,12-13H2,(H,26,27)/t18-,19?/m1/s1
InChIKeyHZNNLTVFLLLUHQ-MRTLOADZSA-N
XLogP5.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.41
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[3-(trifluoromethyl)phenyl]methoxy]cyclohexan-1-amine
CID 79465808
[3-[(4-bromophenyl)methoxy]cyclobutyl]carbamic acid
CID 118524795
(2R)-2-[(2-phenylmethoxybenzoyl)amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 118722738
[2-(cyclopentylamino)-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 2661393
3-(3-phenylmethoxycyclohexyl)propanoic acid
CID 115049002
4-phenylmethoxy-N-[3-(trifluoromethyl)cyclohexyl]piperidine-1-carboxamide
CID 86927593
4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenol
CID 142750929
3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid
CID 59659280
2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanol
CID 10683160
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
benzyl N-[(3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]carbamate
CID 71052472
[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]carbamic acid
CID 68552156

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-[[4-[3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexyl]carbamic acid?
The IUPAC name of [(1R)-3-[[4-[3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexyl]carbamic acid (CID 118524831) is [(1R)-3-[[4-[3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexyl]carbamic acid.
What is the SMILES notation for [(1R)-3-[[4-[3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexyl]carbamic acid?
The canonical SMILES for [(1R)-3-[[4-[3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexyl]carbamic acid is O=C(O)N[C@@H]1CCCC(OCc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C1.
What is the InChIKey of [(1R)-3-[[4-[3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexyl]carbamic acid?
The InChIKey is HZNNLTVFLLLUHQ-MRTLOADZSA-N. The full InChI is InChI=1S/C21H22F3NO3/c22-21(23,24)17-4-1-3-16(11-17)15-9-7-14(8-10-15)13-28-19-6-2-5-18(12-19)25-20(26)27/h1,3-4,7-11,18-19,25H,2,5-6,12-13H2,(H,26,27)/t18-,19?/m1/s1.
What are the key properties of [(1R)-3-[[4-[3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexyl]carbamic acid?
[(1R)-3-[[4-[3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexyl]carbamic acid has a molecular weight of 393.41 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-[[4-[3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexyl]carbamic acid is sourced from PubChem (CID 118524831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).