1-[2-(3,4-dichlorophenyl)-4-pyrrolidin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea

C22H24Cl2F3N3O — CID 23567396

IUPAC1-[2-(3,4-dichlorophenyl)-4-pyrrolidin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC(CCN1CCCC1)c1ccc(Cl)c(Cl)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24Cl2F3N3O/c23-19-7-6-15(12-20(19)24)16(8-11-30-9-1-2-10-30)14-28-21(31)29-18-5-3-4-17(13-18)22(25,26)27/h3-7,12-13,16H,1-2,8-11,14H2,(H2,28,29,31)
InChIKeyQPIGZYIRWCSFLM-UHFFFAOYSA-N
MW474.35 g/mol
LogP6.40
Rot. Bonds7

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

1-[2-(3,4-dichlorophenyl)-4-pyrrolidin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 23567396) has the molecular formula C22H24Cl2F3N3O and a molecular weight of 474.35 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)-4-pyrrolidin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenyl)-4-pyrrolidin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID23567396
Molecular FormulaC22H24Cl2F3N3O
Molecular Weight474.35 g/mol
Exact Mass473.12
IUPAC Name1-[2-(3,4-dichlorophenyl)-4-pyrrolidin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC(CCN1CCCC1)c1ccc(Cl)c(Cl)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24Cl2F3N3O/c23-19-7-6-15(12-20(19)24)16(8-11-30-9-1-2-10-30)14-28-21(31)29-18-5-3-4-17(13-18)22(25,26)27/h3-7,12-13,16H,1-2,8-11,14H2,(H2,28,29,31)
InChIKeyQPIGZYIRWCSFLM-UHFFFAOYSA-N
XLogP6.40
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.35
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenyl)-4-pyrrolidin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(3,4-dichlorophenyl)-4-pyrrolidin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 23567396) is 1-[2-(3,4-dichlorophenyl)-4-pyrrolidin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)-4-pyrrolidin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(3,4-dichlorophenyl)-4-pyrrolidin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(NCC(CCN1CCCC1)c1ccc(Cl)c(Cl)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-(3,4-dichlorophenyl)-4-pyrrolidin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is QPIGZYIRWCSFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2F3N3O/c23-19-7-6-15(12-20(19)24)16(8-11-30-9-1-2-10-30)14-28-21(31)29-18-5-3-4-17(13-18)22(25,26)27/h3-7,12-13,16H,1-2,8-11,14H2,(H2,28,29,31).
What are the key properties of 1-[2-(3,4-dichlorophenyl)-4-pyrrolidin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(3,4-dichlorophenyl)-4-pyrrolidin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 474.35 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenyl)-4-pyrrolidin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23567396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).