1-(3,5-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea

C27H34Cl2F2N4O — CID 59067154

IUPAC1-(3,5-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea
SMILESO=C(NCC(CCN1CCC(N2CCCCC2)CC1)c1ccc(F)c(F)c1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H34Cl2F2N4O/c28-21-15-22(29)17-23(16-21)33-27(36)32-18-20(19-4-5-25(30)26(31)14-19)6-11-34-12-7-24(8-13-34)35-9-2-1-3-10-35/h4-5,14-17,20,24H,1-3,6-13,18H2,(H2,32,33,36)
InChIKeySTPQFPDNLAYKOA-UHFFFAOYSA-N
MW539.50 g/mol
LogP6.52
Rot. Bonds8

About 1-(3,5-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea

1-(3,5-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea (PubChem CID 59067154) has the molecular formula C27H34Cl2F2N4O and a molecular weight of 539.50 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea
PubChem CID59067154
Molecular FormulaC27H34Cl2F2N4O
Molecular Weight539.50 g/mol
Exact Mass538.21
IUPAC Name1-(3,5-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea
SMILESO=C(NCC(CCN1CCC(N2CCCCC2)CC1)c1ccc(F)c(F)c1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H34Cl2F2N4O/c28-21-15-22(29)17-23(16-21)33-27(36)32-18-20(19-4-5-25(30)26(31)14-19)6-11-34-12-7-24(8-13-34)35-9-2-1-3-10-35/h4-5,14-17,20,24H,1-3,6-13,18H2,(H2,32,33,36)
InChIKeySTPQFPDNLAYKOA-UHFFFAOYSA-N
XLogP6.52
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.50
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(3,5-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea (CID 59067154) is 1-(3,5-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea is O=C(NCC(CCN1CCC(N2CCCCC2)CC1)c1ccc(F)c(F)c1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea?
The InChIKey is STPQFPDNLAYKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2F2N4O/c28-21-15-22(29)17-23(16-21)33-27(36)32-18-20(19-4-5-25(30)26(31)14-19)6-11-34-12-7-24(8-13-34)35-9-2-1-3-10-35/h4-5,14-17,20,24H,1-3,6-13,18H2,(H2,32,33,36).
What are the key properties of 1-(3,5-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea?
1-(3,5-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea has a molecular weight of 539.50 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea is sourced from PubChem (CID 59067154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).