3-amino-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]cyclohexane-1-carboxamide

C20H27F3N2O2 — CID 119749716

IUPAC3-amino-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]cyclohexane-1-carboxamide
SMILESNC1CCCC(C(=O)NCC2(c3cccc(C(F)(F)F)c3)CCOCC2)C1
InChIInChI=1S/C20H27F3N2O2/c21-20(22,23)16-5-2-4-15(12-16)19(7-9-27-10-8-19)13-25-18(26)14-3-1-6-17(24)11-14/h2,4-5,12,14,17H,1,3,6-11,13,24H2,(H,25,26)
InChIKeyQSMVJCULZIVOBY-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.39
Rot. Bonds4

About 3-amino-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]cyclohexane-1-carboxamide

3-amino-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]cyclohexane-1-carboxamide (PubChem CID 119749716) has the molecular formula C20H27F3N2O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-amino-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-amino-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]cyclohexane-1-carboxamide
PubChem CID119749716
Molecular FormulaC20H27F3N2O2
Molecular Weight384.44 g/mol
Exact Mass384.20
IUPAC Name3-amino-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]cyclohexane-1-carboxamide
SMILESNC1CCCC(C(=O)NCC2(c3cccc(C(F)(F)F)c3)CCOCC2)C1
InChIInChI=1S/C20H27F3N2O2/c21-20(22,23)16-5-2-4-15(12-16)19(7-9-27-10-8-19)13-25-18(26)14-3-1-6-17(24)11-14/h2,4-5,12,14,17H,1,3,6-11,13,24H2,(H,25,26)
InChIKeyQSMVJCULZIVOBY-UHFFFAOYSA-N
XLogP3.39
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[[1-(3-fluorophenyl)cyclopropyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119799668
3-amino-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119749889
3-amino-N-[[4-(4-bromophenyl)oxan-4-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119768583
3-amino-N-[(4-phenyloxan-4-yl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119731085
(2S,4S)-2-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 120630724
1-ethyl-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]piperidine-2-carboxamide
CID 126770138
3-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119786274
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide
CID 47060857
3-amino-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]cyclohexane-1-carboxamide
CID 119749802
3-amino-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119749801
1-[(1S)-1-cyclopropylethyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]urea
CID 94656629
2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976448

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 3-amino-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]cyclohexane-1-carboxamide (CID 119749716) is 3-amino-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 3-amino-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 3-amino-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]cyclohexane-1-carboxamide is NC1CCCC(C(=O)NCC2(c3cccc(C(F)(F)F)c3)CCOCC2)C1.
What is the InChIKey of 3-amino-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]cyclohexane-1-carboxamide?
The InChIKey is QSMVJCULZIVOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O2/c21-20(22,23)16-5-2-4-15(12-16)19(7-9-27-10-8-19)13-25-18(26)14-3-1-6-17(24)11-14/h2,4-5,12,14,17H,1,3,6-11,13,24H2,(H,25,26).
What are the key properties of 3-amino-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]cyclohexane-1-carboxamide?
3-amino-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]cyclohexane-1-carboxamide has a molecular weight of 384.44 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 119749716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).