1-cyclooctyl-3-[1,2-diphenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea;methane

C33H43F3N4O2 — CID 173354355

IUPAC1-cyclooctyl-3-[1,2-diphenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea;methane
SMILESC.C.O=C(Nc1ccc(C(F)(F)F)cc1)NC(c1ccccc1)C(NC(=O)NC1CCCCCCC1)c1ccccc1
InChIInChI=1S/C31H35F3N4O2.2CH4/c32-31(33,34)24-18-20-26(21-19-24)36-30(40)38-28(23-14-8-5-9-15-23)27(22-12-6-4-7-13-22)37-29(39)35-25-16-10-2-1-3-11-17-25;;/h4-9,12-15,18-21,25,27-28H,1-3,10-11,16-17H2,(H2,35,37,39)(H2,36,38,40);2*1H4
InChIKeyOROYHFHWQXSCSO-UHFFFAOYSA-N
MW584.73 g/mol
LogP8.99
Rot. Bonds7

About 1-cyclooctyl-3-[1,2-diphenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea;methane

1-cyclooctyl-3-[1,2-diphenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea;methane (PubChem CID 173354355) has the molecular formula C33H43F3N4O2 and a molecular weight of 584.73 g/mol. Its IUPAC name is 1-cyclooctyl-3-[1,2-diphenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea;methane.

Molecular Properties

Compound Name1-cyclooctyl-3-[1,2-diphenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea;methane
PubChem CID173354355
Molecular FormulaC33H43F3N4O2
Molecular Weight584.73 g/mol
Exact Mass584.33
IUPAC Name1-cyclooctyl-3-[1,2-diphenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea;methane
SMILESC.C.O=C(Nc1ccc(C(F)(F)F)cc1)NC(c1ccccc1)C(NC(=O)NC1CCCCCCC1)c1ccccc1
InChIInChI=1S/C31H35F3N4O2.2CH4/c32-31(33,34)24-18-20-26(21-19-24)36-30(40)38-28(23-14-8-5-9-15-23)27(22-12-6-4-7-13-22)37-29(39)35-25-16-10-2-1-3-11-17-25;;/h4-9,12-15,18-21,25,27-28H,1-3,10-11,16-17H2,(H2,35,37,39)(H2,36,38,40);2*1H4
InChIKeyOROYHFHWQXSCSO-UHFFFAOYSA-N
XLogP8.99
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.73
LogP ≤ 58.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclohexyl-3-[2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea
CID 15231966
1-cyclohexyl-3-[(1S,2S)-2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea
CID 70268253
1-(3-chlorophenyl)-3-[2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea
CID 54262033
1-(3-chlorophenyl)-3-[(1R,2S)-2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea
CID 57171555
1-[(1R,2S)-2-amino-1,2-diphenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 57063171
N-[(1S,2S)-1,2-diphenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-2-phenylacetamide
CID 70268536
1-benzhydryl-3-[4-(trifluoromethyl)phenyl]urea
CID 108867584
1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 52592652
N-cyclopentyl-N'-[4-(trifluoromethyl)phenyl]oxamide
CID 18588731
1-(azepan-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 107172652
1-cyclohexyl-3-[(1R)-1-phenylethyl]urea
CID 840473
4-(cyclooctylcarbamoylamino)benzoic acid
CID 61181422

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-3-[1,2-diphenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea;methane?
The IUPAC name of 1-cyclooctyl-3-[1,2-diphenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea;methane (CID 173354355) is 1-cyclooctyl-3-[1,2-diphenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea;methane.
What is the SMILES notation for 1-cyclooctyl-3-[1,2-diphenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea;methane?
The canonical SMILES for 1-cyclooctyl-3-[1,2-diphenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea;methane is C.C.O=C(Nc1ccc(C(F)(F)F)cc1)NC(c1ccccc1)C(NC(=O)NC1CCCCCCC1)c1ccccc1.
What is the InChIKey of 1-cyclooctyl-3-[1,2-diphenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea;methane?
The InChIKey is OROYHFHWQXSCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4O2.2CH4/c32-31(33,34)24-18-20-26(21-19-24)36-30(40)38-28(23-14-8-5-9-15-23)27(22-12-6-4-7-13-22)37-29(39)35-25-16-10-2-1-3-11-17-25;;/h4-9,12-15,18-21,25,27-28H,1-3,10-11,16-17H2,(H2,35,37,39)(H2,36,38,40);2*1H4.
What are the key properties of 1-cyclooctyl-3-[1,2-diphenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea;methane?
1-cyclooctyl-3-[1,2-diphenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea;methane has a molecular weight of 584.73 g/mol, XLogP of 8.99, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-3-[1,2-diphenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea;methane is sourced from PubChem (CID 173354355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).