1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]urea

C30H30ClF3N4O — CID 10280986

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]urea
SMILESCCCN1CCC(CNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C30H30ClF3N4O/c1-2-14-38-15-12-29(13-16-38,24-8-6-22(7-9-24)23-5-3-4-21(17-23)19-35)20-36-28(39)37-25-10-11-27(31)26(18-25)30(32,33)34/h3-11,17-18H,2,12-16,20H2,1H3,(H2,36,37,39)
InChIKeyPOYDFURCKQESRN-UHFFFAOYSA-N
MW555.04 g/mol
LogP7.46
Rot. Bonds7

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]urea (PubChem CID 10280986) has the molecular formula C30H30ClF3N4O and a molecular weight of 555.04 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]urea
PubChem CID10280986
Molecular FormulaC30H30ClF3N4O
Molecular Weight555.04 g/mol
Exact Mass554.21
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]urea
SMILESCCCN1CCC(CNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C30H30ClF3N4O/c1-2-14-38-15-12-29(13-16-38,24-8-6-22(7-9-24)23-5-3-4-21(17-23)19-35)20-36-28(39)37-25-10-11-27(31)26(18-25)30(32,33)34/h3-11,17-18H,2,12-16,20H2,1H3,(H2,36,37,39)
InChIKeyPOYDFURCKQESRN-UHFFFAOYSA-N
XLogP7.46
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.04
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]urea (CID 10280986) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]urea is CCCN1CCC(CNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]urea?
The InChIKey is POYDFURCKQESRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N4O/c1-2-14-38-15-12-29(13-16-38,24-8-6-22(7-9-24)23-5-3-4-21(17-23)19-35)20-36-28(39)37-25-10-11-27(31)26(18-25)30(32,33)34/h3-11,17-18H,2,12-16,20H2,1H3,(H2,36,37,39).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]urea has a molecular weight of 555.04 g/mol, XLogP of 7.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]urea is sourced from PubChem (CID 10280986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).