1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea

C26H23Cl2F3N2O — CID 19935172

IUPAC1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)NC1CCC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H23Cl2F3N2O/c27-20-8-4-17(5-9-20)25(18-6-10-21(28)11-7-18)14-12-22(13-15-25)32-24(34)33-23-3-1-2-19(16-23)26(29,30)31/h1-11,16,22H,12-15H2,(H2,32,33,34)
InChIKeyGGUYNWHHDLEFRD-UHFFFAOYSA-N
MW507.38 g/mol
LogP8.06
Rot. Bonds4

About 1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 19935172) has the molecular formula C26H23Cl2F3N2O and a molecular weight of 507.38 g/mol. Its IUPAC name is 1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID19935172
Molecular FormulaC26H23Cl2F3N2O
Molecular Weight507.38 g/mol
Exact Mass506.11
IUPAC Name1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)NC1CCC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H23Cl2F3N2O/c27-20-8-4-17(5-9-20)25(18-6-10-21(28)11-7-18)14-12-22(13-15-25)32-24(34)33-23-3-1-2-19(16-23)26(29,30)31/h1-11,16,22H,12-15H2,(H2,32,33,34)
InChIKeyGGUYNWHHDLEFRD-UHFFFAOYSA-N
XLogP8.06
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.38
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3848011
1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 7549174
1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea
CID 25360659
1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 19935134
1-[(3R)-piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 104645603
1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
CID 141202562
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclobutylurea
CID 116699316
N-cyclopropyl-2-(dimethylamino)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 4015085
1-(3-tert-butylphenyl)-3-cyclopentylurea
CID 58646048
1-N-cyclopropyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043396
chlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid
CID 174624155
1-[3-(1,1-difluoroethyl)phenyl]-3-(1-methylpiperidin-4-yl)urea
CID 99823447

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 19935172) is 1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)NC1CCC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is GGUYNWHHDLEFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2F3N2O/c27-20-8-4-17(5-9-20)25(18-6-10-21(28)11-7-18)14-12-22(13-15-25)32-24(34)33-23-3-1-2-19(16-23)26(29,30)31/h1-11,16,22H,12-15H2,(H2,32,33,34).
What are the key properties of 1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 507.38 g/mol, XLogP of 8.06, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 19935172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).