[3,5-bis(trifluoromethyl)phenyl]methanol;3-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methylamino]cyclopent-2-en-1-one

C27H28F7NO2 — CID 143393931

IUPAC[3,5-bis(trifluoromethyl)phenyl]methanol;3-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methylamino]cyclopent-2-en-1-one
SMILESO=C1C=C(NC[C@H]2CCC[C@@H](c3ccc(F)cc3)C2)CC1.OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H22FNO.C9H6F6O/c19-16-6-4-14(5-7-16)15-3-1-2-13(10-15)12-20-17-8-9-18(21)11-17;10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h4-7,11,13,15,20H,1-3,8-10,12H2;1-3,16H,4H2/t13-,15+;/m0./s1
InChIKeyHDOAKASJOBFHQA-NQQJLSKUSA-N
MW531.51 g/mol
LogP7.15
Rot. Bonds5

About [3,5-bis(trifluoromethyl)phenyl]methanol;3-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methylamino]cyclopent-2-en-1-one

[3,5-bis(trifluoromethyl)phenyl]methanol;3-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methylamino]cyclopent-2-en-1-one (PubChem CID 143393931) has the molecular formula C27H28F7NO2 and a molecular weight of 531.51 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methanol;3-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methylamino]cyclopent-2-en-1-one.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methanol;3-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methylamino]cyclopent-2-en-1-one
PubChem CID143393931
Molecular FormulaC27H28F7NO2
Molecular Weight531.51 g/mol
Exact Mass531.20
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methanol;3-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methylamino]cyclopent-2-en-1-one
SMILESO=C1C=C(NC[C@H]2CCC[C@@H](c3ccc(F)cc3)C2)CC1.OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H22FNO.C9H6F6O/c19-16-6-4-14(5-7-16)15-3-1-2-13(10-15)12-20-17-8-9-18(21)11-17;10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h4-7,11,13,15,20H,1-3,8-10,12H2;1-3,16H,4H2/t13-,15+;/m0./s1
InChIKeyHDOAKASJOBFHQA-NQQJLSKUSA-N
XLogP7.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.51
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-3-(4-fluorophenyl)cyclohexyl]-N-methylmethanamine;1-(1-nitrosoethyl)-3,5-bis(trifluoromethyl)benzene
CID 143595826
N-[[3-(4-fluorophenyl)cyclohexyl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 145486468
(E)-5-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methyl-methylamino]hept-4-en-3-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143085506
methyl (1S,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 86752554
3-[[4-(trifluoromethyl)anilino]methyl]cyclohexan-1-ol
CID 106129728
5-[2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143439130
1-[(4-fluorophenyl)methyl]-3-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835587
1-cyclohexyl-4-fluorobenzene;N,N-dimethylacetamide;ethane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143439120
3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one
CID 59438640
1-cyclohexyl-4-fluorobenzene;phenylmethanol
CID 143134294
1-[(3-hydroxycyclohexyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 111503910
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]butanamide;cyclopropane
CID 142976866

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methanol;3-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methylamino]cyclopent-2-en-1-one?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methanol;3-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methylamino]cyclopent-2-en-1-one (CID 143393931) is [3,5-bis(trifluoromethyl)phenyl]methanol;3-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methylamino]cyclopent-2-en-1-one.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methanol;3-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methylamino]cyclopent-2-en-1-one?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methanol;3-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methylamino]cyclopent-2-en-1-one is O=C1C=C(NC[C@H]2CCC[C@@H](c3ccc(F)cc3)C2)CC1.OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methanol;3-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methylamino]cyclopent-2-en-1-one?
The InChIKey is HDOAKASJOBFHQA-NQQJLSKUSA-N. The full InChI is InChI=1S/C18H22FNO.C9H6F6O/c19-16-6-4-14(5-7-16)15-3-1-2-13(10-15)12-20-17-8-9-18(21)11-17;10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h4-7,11,13,15,20H,1-3,8-10,12H2;1-3,16H,4H2/t13-,15+;/m0./s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methanol;3-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methylamino]cyclopent-2-en-1-one?
[3,5-bis(trifluoromethyl)phenyl]methanol;3-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methylamino]cyclopent-2-en-1-one has a molecular weight of 531.51 g/mol, XLogP of 7.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methanol;3-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methylamino]cyclopent-2-en-1-one is sourced from PubChem (CID 143393931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).