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

C29H34Cl2F6N4O — CID 23567432

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-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)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H34Cl2F6N4O/c30-25-5-4-19(14-26(25)31)20(6-11-40-12-7-24(8-13-40)41-9-2-1-3-10-41)18-38-27(42)39-23-16-21(28(32,33)34)15-22(17-23)29(35,36)37/h4-5,14-17,20,24H,1-3,6-13,18H2,(H2,38,39,42)
InChIKeyOYAAORMDJYHTDT-UHFFFAOYSA-N
MW639.51 g/mol
LogP8.28
Rot. Bonds8

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea (PubChem CID 23567432) has the molecular formula C29H34Cl2F6N4O and a molecular weight of 639.51 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea
PubChem CID23567432
Molecular FormulaC29H34Cl2F6N4O
Molecular Weight639.51 g/mol
Exact Mass638.20
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-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)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H34Cl2F6N4O/c30-25-5-4-19(14-26(25)31)20(6-11-40-12-7-24(8-13-40)41-9-2-1-3-10-41)18-38-27(42)39-23-16-21(28(32,33)34)15-22(17-23)29(35,36)37/h4-5,14-17,20,24H,1-3,6-13,18H2,(H2,38,39,42)
InChIKeyOYAAORMDJYHTDT-UHFFFAOYSA-N
XLogP8.28
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.51
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea (CID 23567432) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-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)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-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea?
The InChIKey is OYAAORMDJYHTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2F6N4O/c30-25-5-4-19(14-26(25)31)20(6-11-40-12-7-24(8-13-40)41-9-2-1-3-10-41)18-38-27(42)39-23-16-21(28(32,33)34)15-22(17-23)29(35,36)37/h4-5,14-17,20,24H,1-3,6-13,18H2,(H2,38,39,42).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea has a molecular weight of 639.51 g/mol, XLogP of 8.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea is sourced from PubChem (CID 23567432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).