N-[[3-(4-fluorophenyl)cyclohexyl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene

C25H27F7N2O2 — CID 145486468

IUPACN-[[3-(4-fluorophenyl)cyclohexyl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCC(=O)N(C)CC1CCCC(c2ccc(F)cc2)C1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H22FNO.C9H5F6NO/c1-12(19)18(2)11-13-4-3-5-15(10-13)14-6-8-16(17)9-7-14;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15/h6-9,13,15H,3-5,10-11H2,1-2H3;1-3H,4H2
InChIKeyWRQAGXOGBHGBCZ-UHFFFAOYSA-N
MW520.49 g/mol
LogP7.57
Rot. Bonds5

About N-[[3-(4-fluorophenyl)cyclohexyl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene

N-[[3-(4-fluorophenyl)cyclohexyl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 145486468) has the molecular formula C25H27F7N2O2 and a molecular weight of 520.49 g/mol. Its IUPAC name is N-[[3-(4-fluorophenyl)cyclohexyl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound NameN-[[3-(4-fluorophenyl)cyclohexyl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID145486468
Molecular FormulaC25H27F7N2O2
Molecular Weight520.49 g/mol
Exact Mass520.20
IUPAC NameN-[[3-(4-fluorophenyl)cyclohexyl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCC(=O)N(C)CC1CCCC(c2ccc(F)cc2)C1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H22FNO.C9H5F6NO/c1-12(19)18(2)11-13-4-3-5-15(10-13)14-6-8-16(17)9-7-14;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15/h6-9,13,15H,3-5,10-11H2,1-2H3;1-3H,4H2
InChIKeyWRQAGXOGBHGBCZ-UHFFFAOYSA-N
XLogP7.57
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.49
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-5-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methyl-methylamino]hept-4-en-3-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143085506
1-cyclohexyl-4-fluorobenzene;N,N-dimethylacetamide;ethane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143439120
1-[(1R)-3-(4-fluorophenyl)cyclohexyl]-N-methylmethanamine;1-(1-nitrosoethyl)-3,5-bis(trifluoromethyl)benzene
CID 143595826
3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143245895
3-amino-5-[2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one;ethane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143595842
1-[[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)cyclohexyl]methyl]-1,3-dimethylurea
CID 145486486
5-[2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143439130
[3,5-bis(trifluoromethyl)phenyl]methanol;3-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methylamino]cyclopent-2-en-1-one
CID 143393931
5-[2-(4-fluorophenyl)cyclopentyl]-1-methylpyrrolidin-2-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143439104
(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-N-methylpiperidine-4-carboxamide
CID 57398783
3-[methyl-[(5-phenyloxan-3-yl)methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143245893
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluorophenyl)-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide
CID 87452969

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-fluorophenyl)cyclohexyl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of N-[[3-(4-fluorophenyl)cyclohexyl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (CID 145486468) is N-[[3-(4-fluorophenyl)cyclohexyl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for N-[[3-(4-fluorophenyl)cyclohexyl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for N-[[3-(4-fluorophenyl)cyclohexyl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is CC(=O)N(C)CC1CCCC(c2ccc(F)cc2)C1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3-(4-fluorophenyl)cyclohexyl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is WRQAGXOGBHGBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO.C9H5F6NO/c1-12(19)18(2)11-13-4-3-5-15(10-13)14-6-8-16(17)9-7-14;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15/h6-9,13,15H,3-5,10-11H2,1-2H3;1-3H,4H2.
What are the key properties of N-[[3-(4-fluorophenyl)cyclohexyl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
N-[[3-(4-fluorophenyl)cyclohexyl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 520.49 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-fluorophenyl)cyclohexyl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 145486468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).