1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-piperidin-1-ylbutyl]urea

C24H25Cl2F6N3O — CID 23567417

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-piperidin-1-ylbutyl]urea
SMILESO=C(NCC(CCN1CCCCC1)c1ccc(Cl)c(Cl)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25Cl2F6N3O/c25-20-5-4-15(10-21(20)26)16(6-9-35-7-2-1-3-8-35)14-33-22(36)34-19-12-17(23(27,28)29)11-18(13-19)24(30,31)32/h4-5,10-13,16H,1-3,6-9,14H2,(H2,33,34,36)
InChIKeyZIBMCTZBAWPJIB-UHFFFAOYSA-N
MW556.38 g/mol
LogP7.81
Rot. Bonds7

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-piperidin-1-ylbutyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-piperidin-1-ylbutyl]urea (PubChem CID 23567417) has the molecular formula C24H25Cl2F6N3O and a molecular weight of 556.38 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-piperidin-1-ylbutyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-piperidin-1-ylbutyl]urea
PubChem CID23567417
Molecular FormulaC24H25Cl2F6N3O
Molecular Weight556.38 g/mol
Exact Mass555.13
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-piperidin-1-ylbutyl]urea
SMILESO=C(NCC(CCN1CCCCC1)c1ccc(Cl)c(Cl)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25Cl2F6N3O/c25-20-5-4-15(10-21(20)26)16(6-9-35-7-2-1-3-8-35)14-33-22(36)34-19-12-17(23(27,28)29)11-18(13-19)24(30,31)32/h4-5,10-13,16H,1-3,6-9,14H2,(H2,33,34,36)
InChIKeyZIBMCTZBAWPJIB-UHFFFAOYSA-N
XLogP7.81
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.38
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-piperidin-1-ylbutyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-piperidin-1-ylbutyl]urea (CID 23567417) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-piperidin-1-ylbutyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-piperidin-1-ylbutyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-piperidin-1-ylbutyl]urea is O=C(NCC(CCN1CCCCC1)c1ccc(Cl)c(Cl)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-piperidin-1-ylbutyl]urea?
The InChIKey is ZIBMCTZBAWPJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2F6N3O/c25-20-5-4-15(10-21(20)26)16(6-9-35-7-2-1-3-8-35)14-33-22(36)34-19-12-17(23(27,28)29)11-18(13-19)24(30,31)32/h4-5,10-13,16H,1-3,6-9,14H2,(H2,33,34,36).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-piperidin-1-ylbutyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-piperidin-1-ylbutyl]urea has a molecular weight of 556.38 g/mol, XLogP of 7.81, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-piperidin-1-ylbutyl]urea is sourced from PubChem (CID 23567417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).