1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea

C27H26Cl2F3N3O — CID 20779407

IUPAC1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
SMILESCN1CCC(CNC(=O)Nc2cc(C(F)(F)F)ccc2Cl)(c2ccc(-c3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C27H26Cl2F3N3O/c1-35-13-11-26(12-14-35,20-7-5-18(6-8-20)19-3-2-4-22(28)15-19)17-33-25(36)34-24-16-21(27(30,31)32)9-10-23(24)29/h2-10,15-16H,11-14,17H2,1H3,(H2,33,34,36)
InChIKeyZBUBFWCFOGAZHB-UHFFFAOYSA-N
MW536.43 g/mol
LogP7.46
Rot. Bonds5

About 1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea

1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea (PubChem CID 20779407) has the molecular formula C27H26Cl2F3N3O and a molecular weight of 536.43 g/mol. Its IUPAC name is 1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
PubChem CID20779407
Molecular FormulaC27H26Cl2F3N3O
Molecular Weight536.43 g/mol
Exact Mass535.14
IUPAC Name1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
SMILESCN1CCC(CNC(=O)Nc2cc(C(F)(F)F)ccc2Cl)(c2ccc(-c3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C27H26Cl2F3N3O/c1-35-13-11-26(12-14-35,20-7-5-18(6-8-20)19-3-2-4-22(28)15-19)17-33-25(36)34-24-16-21(27(30,31)32)9-10-23(24)29/h2-10,15-16H,11-14,17H2,1H3,(H2,33,34,36)
InChIKeyZBUBFWCFOGAZHB-UHFFFAOYSA-N
XLogP7.46
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.43
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[4-[4-(3-chlorophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 20779410
1-[[4-[4-(3-chlorophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 20779411
1-[(2-chlorophenyl)methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 17087720
N-[3-[4-[1-butyl-4-[[(3,5-dichlorophenyl)carbamoylamino]methyl]piperidin-4-yl]phenyl]phenyl]acetamide
CID 70906778
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108960805
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
CID 54162775
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 108988234
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,3-diphenylpropyl)urea
CID 17087721
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 38155610
methyl 4-chloro-3-[[1-(4-fluorophenyl)cyclopropyl]methylcarbamoylamino]benzoate
CID 113214388
N-[[4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;hydrochloride
CID 53345358

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea (CID 20779407) is 1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea is CN1CCC(CNC(=O)Nc2cc(C(F)(F)F)ccc2Cl)(c2ccc(-c3cccc(Cl)c3)cc2)CC1.
What is the InChIKey of 1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is ZBUBFWCFOGAZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2F3N3O/c1-35-13-11-26(12-14-35,20-7-5-18(6-8-20)19-3-2-4-22(28)15-19)17-33-25(36)34-24-16-21(27(30,31)32)9-10-23(24)29/h2-10,15-16H,11-14,17H2,1H3,(H2,33,34,36).
What are the key properties of 1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea?
1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 536.43 g/mol, XLogP of 7.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 20779407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).