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

C24H29Cl2F3N4O — CID 23567273

IUPAC1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)pyrrolidin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN(C)C1CCN(CCC(CNC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C24H29Cl2F3N4O/c1-32(2)20-9-11-33(15-20)10-8-17(16-6-7-21(25)22(26)12-16)14-30-23(34)31-19-5-3-4-18(13-19)24(27,28)29/h3-7,12-13,17,20H,8-11,14-15H2,1-2H3,(H2,30,31,34)
InChIKeyQWDQBXHZUJUTKY-UHFFFAOYSA-N
MW517.42 g/mol
LogP5.94
Rot. Bonds8

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

1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)pyrrolidin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 23567273) has the molecular formula C24H29Cl2F3N4O and a molecular weight of 517.42 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)pyrrolidin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)pyrrolidin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID23567273
Molecular FormulaC24H29Cl2F3N4O
Molecular Weight517.42 g/mol
Exact Mass516.17
IUPAC Name1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)pyrrolidin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN(C)C1CCN(CCC(CNC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C24H29Cl2F3N4O/c1-32(2)20-9-11-33(15-20)10-8-17(16-6-7-21(25)22(26)12-16)14-30-23(34)31-19-5-3-4-18(13-19)24(27,28)29/h3-7,12-13,17,20H,8-11,14-15H2,1-2H3,(H2,30,31,34)
InChIKeyQWDQBXHZUJUTKY-UHFFFAOYSA-N
XLogP5.94
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.42
LogP ≤ 55.94
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-[3-(dimethylamino)pyrrolidin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)pyrrolidin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 23567273) is 1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)pyrrolidin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)pyrrolidin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)pyrrolidin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea is CN(C)C1CCN(CCC(CNC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)pyrrolidin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is QWDQBXHZUJUTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2F3N4O/c1-32(2)20-9-11-33(15-20)10-8-17(16-6-7-21(25)22(26)12-16)14-30-23(34)31-19-5-3-4-18(13-19)24(27,28)29/h3-7,12-13,17,20H,8-11,14-15H2,1-2H3,(H2,30,31,34).
What are the key properties of 1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)pyrrolidin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)pyrrolidin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 517.42 g/mol, XLogP of 5.94, 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-[3-(dimethylamino)pyrrolidin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23567273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).