1-[[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)cyclohexyl]methyl]-1,3-dimethylurea

C25H27F7N2O2 — CID 145486486

IUPAC1-[[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)cyclohexyl]methyl]-1,3-dimethylurea
SMILESCNC(=O)N(C)CC1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C25H27F7N2O2/c1-33-23(35)34(2)13-15-3-8-22(21(11-15)17-4-6-20(26)7-5-17)36-14-16-9-18(24(27,28)29)12-19(10-16)25(30,31)32/h4-7,9-10,12,15,21-22H,3,8,11,13-14H2,1-2H3,(H,33,35)/t15?,21?,22-/m0/s1
InChIKeyPUSCAEIJTDMHTI-KGSCVUAUSA-N
MW520.49 g/mol
LogP6.60
Rot. Bonds6

About 1-[[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)cyclohexyl]methyl]-1,3-dimethylurea

1-[[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)cyclohexyl]methyl]-1,3-dimethylurea (PubChem CID 145486486) has the molecular formula C25H27F7N2O2 and a molecular weight of 520.49 g/mol. Its IUPAC name is 1-[[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)cyclohexyl]methyl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)cyclohexyl]methyl]-1,3-dimethylurea
PubChem CID145486486
Molecular FormulaC25H27F7N2O2
Molecular Weight520.49 g/mol
Exact Mass520.20
IUPAC Name1-[[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)cyclohexyl]methyl]-1,3-dimethylurea
SMILESCNC(=O)N(C)CC1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C25H27F7N2O2/c1-33-23(35)34(2)13-15-3-8-22(21(11-15)17-4-6-20(26)7-5-17)36-14-16-9-18(24(27,28)29)12-19(10-16)25(30,31)32/h4-7,9-10,12,15,21-22H,3,8,11,13-14H2,1-2H3,(H,33,35)/t15?,21?,22-/m0/s1
InChIKeyPUSCAEIJTDMHTI-KGSCVUAUSA-N
XLogP6.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.49
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)cyclohexyl]methyl]-1,3-dimethylurea with MolForge

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Related Compounds

1-[[(1S,2R)-2-(4-fluorophenyl)cyclohexyl]oxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 143439161
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87677358
[(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidin-1-yl]-cyclopentylmethanone
CID 143258439
(3S)-5-[(1R,2R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentyl]-3-(methylaminomethyl)pyrrolidin-2-one
CID 162553818
N-[[3-(4-fluorophenyl)cyclohexyl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 145486468
methyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclopentyl]-N-methylcarbamate
CID 75024234
1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone
CID 86606806
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine
CID 11669243
(3R,4S)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-methylpiperidine-1-carboxamide
CID 69057166
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenyl-N-propylpiperidine-1-carboxamide
CID 87676901
(E)-5-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methyl-methylamino]hept-4-en-3-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143085506
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]acetamide
CID 87675846

Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)cyclohexyl]methyl]-1,3-dimethylurea?
The IUPAC name of 1-[[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)cyclohexyl]methyl]-1,3-dimethylurea (CID 145486486) is 1-[[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)cyclohexyl]methyl]-1,3-dimethylurea.
What is the SMILES notation for 1-[[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)cyclohexyl]methyl]-1,3-dimethylurea?
The canonical SMILES for 1-[[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)cyclohexyl]methyl]-1,3-dimethylurea is CNC(=O)N(C)CC1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccc(F)cc2)C1.
What is the InChIKey of 1-[[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)cyclohexyl]methyl]-1,3-dimethylurea?
The InChIKey is PUSCAEIJTDMHTI-KGSCVUAUSA-N. The full InChI is InChI=1S/C25H27F7N2O2/c1-33-23(35)34(2)13-15-3-8-22(21(11-15)17-4-6-20(26)7-5-17)36-14-16-9-18(24(27,28)29)12-19(10-16)25(30,31)32/h4-7,9-10,12,15,21-22H,3,8,11,13-14H2,1-2H3,(H,33,35)/t15?,21?,22-/m0/s1.
What are the key properties of 1-[[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)cyclohexyl]methyl]-1,3-dimethylurea?
1-[[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)cyclohexyl]methyl]-1,3-dimethylurea has a molecular weight of 520.49 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)cyclohexyl]methyl]-1,3-dimethylurea is sourced from PubChem (CID 145486486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).