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

C27H26Cl2F3N3O — CID 10187012

IUPAC1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCN1CCC(CNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)(c2ccc(-c3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C27H26Cl2F3N3O/c1-35-13-11-26(12-14-35,20-7-5-18(6-8-20)19-3-2-4-21(28)15-19)17-33-25(36)34-22-9-10-24(29)23(16-22)27(30,31)32/h2-10,15-16H,11-14,17H2,1H3,(H2,33,34,36)
InChIKeyZRZIVEIAUNRXRH-UHFFFAOYSA-N
MW536.43 g/mol
LogP7.46
Rot. Bonds5

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

1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 10187012) 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-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID10187012
Molecular FormulaC27H26Cl2F3N3O
Molecular Weight536.43 g/mol
Exact Mass535.14
IUPAC Name1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCN1CCC(CNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)(c2ccc(-c3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C27H26Cl2F3N3O/c1-35-13-11-26(12-14-35,20-7-5-18(6-8-20)19-3-2-4-21(28)15-19)17-33-25(36)34-22-9-10-24(29)23(16-22)27(30,31)32/h2-10,15-16H,11-14,17H2,1H3,(H2,33,34,36)
InChIKeyZRZIVEIAUNRXRH-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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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 10187012) is 1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is CN1CCC(CNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)(c2ccc(-c3cccc(Cl)c3)cc2)CC1.
What is the InChIKey of 1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is ZRZIVEIAUNRXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2F3N3O/c1-35-13-11-26(12-14-35,20-7-5-18(6-8-20)19-3-2-4-21(28)15-19)17-33-25(36)34-22-9-10-24(29)23(16-22)27(30,31)32/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-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[4-chloro-3-(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-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 10187012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).