1-[(4-chlorophenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea

C24H29ClF3N3O — CID 42708841

IUPAC1-[(4-chlorophenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC1CCCCN1CCCN(Cc1ccc(Cl)cc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H29ClF3N3O/c1-18-6-2-3-13-30(18)14-5-15-31(17-19-9-11-21(25)12-10-19)23(32)29-22-8-4-7-20(16-22)24(26,27)28/h4,7-12,16,18H,2-3,5-6,13-15,17H2,1H3,(H,29,32)
InChIKeyCUHSYYXLDXCUJR-UHFFFAOYSA-N
MW467.96 g/mol
LogP6.66
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(4-chlorophenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 42708841) has the molecular formula C24H29ClF3N3O and a molecular weight of 467.96 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID42708841
Molecular FormulaC24H29ClF3N3O
Molecular Weight467.96 g/mol
Exact Mass467.20
IUPAC Name1-[(4-chlorophenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC1CCCCN1CCCN(Cc1ccc(Cl)cc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H29ClF3N3O/c1-18-6-2-3-13-30(18)14-5-15-31(17-19-9-11-21(25)12-10-19)23(32)29-22-8-4-7-20(16-22)24(26,27)28/h4,7-12,16,18H,2-3,5-6,13-15,17H2,1H3,(H,29,32)
InChIKeyCUHSYYXLDXCUJR-UHFFFAOYSA-N
XLogP6.66
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.96
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chlorophenyl)-1-[(4-chlorophenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 42708840
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 42724357
1-[(3,4-dimethoxyphenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-phenylurea
CID 42700747
N-[(4-chlorophenyl)methyl]-3,4,5-trimethoxy-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 42708491
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4245013
3-(4-ethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 42708507
2-[(2S)-2-methylpiperidin-1-yl]-N-[1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrazol-4-yl]acetamide
CID 92632065
1-propyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126696237
3-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 11519118
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 22676663
1-(1-benzylpiperidin-4-yl)-1-[(4-tert-butylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42704267
2-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2666418

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 42708841) is 1-[(4-chlorophenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea is CC1CCCCN1CCCN(Cc1ccc(Cl)cc1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is CUHSYYXLDXCUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3N3O/c1-18-6-2-3-13-30(18)14-5-15-31(17-19-9-11-21(25)12-10-19)23(32)29-22-8-4-7-20(16-22)24(26,27)28/h4,7-12,16,18H,2-3,5-6,13-15,17H2,1H3,(H,29,32).
What are the key properties of 1-[(4-chlorophenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(4-chlorophenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 467.96 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42708841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).