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

C28H35Cl2F3N4O — CID 23567391

IUPAC1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC(CCN1CCC(N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H35Cl2F3N4O/c29-25-8-7-20(17-26(25)30)21(9-14-36-15-10-24(11-16-36)37-12-2-1-3-13-37)19-34-27(38)35-23-6-4-5-22(18-23)28(31,32)33/h4-8,17-18,21,24H,1-3,9-16,19H2,(H2,34,35,38)
InChIKeyJFXCXQOKAKRIBF-UHFFFAOYSA-N
MW571.52 g/mol
LogP7.26
Rot. Bonds8

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

1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 23567391) has the molecular formula C28H35Cl2F3N4O and a molecular weight of 571.52 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID23567391
Molecular FormulaC28H35Cl2F3N4O
Molecular Weight571.52 g/mol
Exact Mass570.21
IUPAC Name1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC(CCN1CCC(N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H35Cl2F3N4O/c29-25-8-7-20(17-26(25)30)21(9-14-36-15-10-24(11-16-36)37-12-2-1-3-13-37)19-34-27(38)35-23-6-4-5-22(18-23)28(31,32)33/h4-8,17-18,21,24H,1-3,9-16,19H2,(H2,34,35,38)
InChIKeyJFXCXQOKAKRIBF-UHFFFAOYSA-N
XLogP7.26
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.52
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 23567391) is 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(NCC(CCN1CCC(N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is JFXCXQOKAKRIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2F3N4O/c29-25-8-7-20(17-26(25)30)21(9-14-36-15-10-24(11-16-36)37-12-2-1-3-13-37)19-34-27(38)35-23-6-4-5-22(18-23)28(31,32)33/h4-8,17-18,21,24H,1-3,9-16,19H2,(H2,34,35,38).
What are the key properties of 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 571.52 g/mol, XLogP of 7.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23567391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).