3-(3-chloro-4-fluorophenyl)-1-[4-[5-[[ethyl(methyl)amino]methyl]-3-methylthiophen-2-yl]cyclohex-3-en-1-yl]-1-[2-[methyl(propyl)amino]ethyl]urea

C28H40ClFN4OS — CID 143186225

IUPAC3-(3-chloro-4-fluorophenyl)-1-[4-[5-[[ethyl(methyl)amino]methyl]-3-methylthiophen-2-yl]cyclohex-3-en-1-yl]-1-[2-[methyl(propyl)amino]ethyl]urea
SMILESCCCN(C)CCN(C(=O)Nc1ccc(F)c(Cl)c1)C1CC=C(c2sc(CN(C)CC)cc2C)CC1
InChIInChI=1S/C28H40ClFN4OS/c1-6-14-33(5)15-16-34(28(35)31-22-10-13-26(30)25(29)18-22)23-11-8-21(9-12-23)27-20(3)17-24(36-27)19-32(4)7-2/h8,10,13,17-18,23H,6-7,9,11-12,14-16,19H2,1-5H3,(H,31,35)
InChIKeyVIKSAQLKGJATJK-UHFFFAOYSA-N
MW535.17 g/mol
LogP7.11
Rot. Bonds11

About 3-(3-chloro-4-fluorophenyl)-1-[4-[5-[[ethyl(methyl)amino]methyl]-3-methylthiophen-2-yl]cyclohex-3-en-1-yl]-1-[2-[methyl(propyl)amino]ethyl]urea

3-(3-chloro-4-fluorophenyl)-1-[4-[5-[[ethyl(methyl)amino]methyl]-3-methylthiophen-2-yl]cyclohex-3-en-1-yl]-1-[2-[methyl(propyl)amino]ethyl]urea (PubChem CID 143186225) has the molecular formula C28H40ClFN4OS and a molecular weight of 535.17 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[4-[5-[[ethyl(methyl)amino]methyl]-3-methylthiophen-2-yl]cyclohex-3-en-1-yl]-1-[2-[methyl(propyl)amino]ethyl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[4-[5-[[ethyl(methyl)amino]methyl]-3-methylthiophen-2-yl]cyclohex-3-en-1-yl]-1-[2-[methyl(propyl)amino]ethyl]urea
PubChem CID143186225
Molecular FormulaC28H40ClFN4OS
Molecular Weight535.17 g/mol
Exact Mass534.26
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[4-[5-[[ethyl(methyl)amino]methyl]-3-methylthiophen-2-yl]cyclohex-3-en-1-yl]-1-[2-[methyl(propyl)amino]ethyl]urea
SMILESCCCN(C)CCN(C(=O)Nc1ccc(F)c(Cl)c1)C1CC=C(c2sc(CN(C)CC)cc2C)CC1
InChIInChI=1S/C28H40ClFN4OS/c1-6-14-33(5)15-16-34(28(35)31-22-10-13-26(30)25(29)18-22)23-11-8-21(9-12-23)27-20(3)17-24(36-27)19-32(4)7-2/h8,10,13,17-18,23H,6-7,9,11-12,14-16,19H2,1-5H3,(H,31,35)
InChIKeyVIKSAQLKGJATJK-UHFFFAOYSA-N
XLogP7.11
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.17
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3-chloro-4-fluorophenyl)-1-[4-[5-[[ethyl(methyl)amino]methyl]-3-methylthiophen-2-yl]cyclohex-3-en-1-yl]-1-[2-[methyl(propyl)amino]ethyl]urea with MolForge

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Related Compounds

1-[4-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-ethylurea;ethane;N-methyl-N-propylpropan-1-amine
CID 143186215
3-(3-chloro-4-fluorophenyl)-1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea
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CID 59681188
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3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-phenylcyclohex-3-en-1-yl)-1-(2-pyrrolidin-1-ylethyl)urea
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CID 61191910
3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-[2-(dimethylamino)ethyl]urea
CID 59681084
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CID 61442800
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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-[5-[[ethyl(methyl)amino]methyl]-3-methylthiophen-2-yl]cyclohex-3-en-1-yl]-1-[2-[methyl(propyl)amino]ethyl]urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-[5-[[ethyl(methyl)amino]methyl]-3-methylthiophen-2-yl]cyclohex-3-en-1-yl]-1-[2-[methyl(propyl)amino]ethyl]urea (CID 143186225) is 3-(3-chloro-4-fluorophenyl)-1-[4-[5-[[ethyl(methyl)amino]methyl]-3-methylthiophen-2-yl]cyclohex-3-en-1-yl]-1-[2-[methyl(propyl)amino]ethyl]urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[4-[5-[[ethyl(methyl)amino]methyl]-3-methylthiophen-2-yl]cyclohex-3-en-1-yl]-1-[2-[methyl(propyl)amino]ethyl]urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[4-[5-[[ethyl(methyl)amino]methyl]-3-methylthiophen-2-yl]cyclohex-3-en-1-yl]-1-[2-[methyl(propyl)amino]ethyl]urea is CCCN(C)CCN(C(=O)Nc1ccc(F)c(Cl)c1)C1CC=C(c2sc(CN(C)CC)cc2C)CC1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[4-[5-[[ethyl(methyl)amino]methyl]-3-methylthiophen-2-yl]cyclohex-3-en-1-yl]-1-[2-[methyl(propyl)amino]ethyl]urea?
The InChIKey is VIKSAQLKGJATJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClFN4OS/c1-6-14-33(5)15-16-34(28(35)31-22-10-13-26(30)25(29)18-22)23-11-8-21(9-12-23)27-20(3)17-24(36-27)19-32(4)7-2/h8,10,13,17-18,23H,6-7,9,11-12,14-16,19H2,1-5H3,(H,31,35).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[4-[5-[[ethyl(methyl)amino]methyl]-3-methylthiophen-2-yl]cyclohex-3-en-1-yl]-1-[2-[methyl(propyl)amino]ethyl]urea?
3-(3-chloro-4-fluorophenyl)-1-[4-[5-[[ethyl(methyl)amino]methyl]-3-methylthiophen-2-yl]cyclohex-3-en-1-yl]-1-[2-[methyl(propyl)amino]ethyl]urea has a molecular weight of 535.17 g/mol, XLogP of 7.11, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[4-[5-[[ethyl(methyl)amino]methyl]-3-methylthiophen-2-yl]cyclohex-3-en-1-yl]-1-[2-[methyl(propyl)amino]ethyl]urea is sourced from PubChem (CID 143186225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).