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

C27H34Cl3FN4O — CID 23567513

IUPAC1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea
SMILESO=C(NCC(CCN1CCC(N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C27H34Cl3FN4O/c28-23-6-4-19(16-24(23)29)20(18-32-27(36)33-21-5-7-26(31)25(30)17-21)8-13-34-14-9-22(10-15-34)35-11-2-1-3-12-35/h4-7,16-17,20,22H,1-3,8-15,18H2,(H2,32,33,36)
InChIKeyXKOGFRLCVUGXQM-UHFFFAOYSA-N
MW555.95 g/mol
LogP7.03
Rot. Bonds8

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

1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea (PubChem CID 23567513) has the molecular formula C27H34Cl3FN4O and a molecular weight of 555.95 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea
PubChem CID23567513
Molecular FormulaC27H34Cl3FN4O
Molecular Weight555.95 g/mol
Exact Mass554.18
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea
SMILESO=C(NCC(CCN1CCC(N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C27H34Cl3FN4O/c28-23-6-4-19(16-24(23)29)20(18-32-27(36)33-21-5-7-26(31)25(30)17-21)8-13-34-14-9-22(10-15-34)35-11-2-1-3-12-35/h4-7,16-17,20,22H,1-3,8-15,18H2,(H2,32,33,36)
InChIKeyXKOGFRLCVUGXQM-UHFFFAOYSA-N
XLogP7.03
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.95
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea (CID 23567513) is 1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea is O=C(NCC(CCN1CCC(N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea?
The InChIKey is XKOGFRLCVUGXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl3FN4O/c28-23-6-4-19(16-24(23)29)20(18-32-27(36)33-21-5-7-26(31)25(30)17-21)8-13-34-14-9-22(10-15-34)35-11-2-1-3-12-35/h4-7,16-17,20,22H,1-3,8-15,18H2,(H2,32,33,36).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea has a molecular weight of 555.95 g/mol, XLogP of 7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea is sourced from PubChem (CID 23567513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).