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

C25H31Cl2F3N4O — CID 23567264

IUPAC1-[2-(3,4-dichlorophenyl)-4-[2-(1-methylpyrrolidin-2-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN1CCCC1CCNCCC(CNC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H31Cl2F3N4O/c1-34-13-3-6-21(34)10-12-31-11-9-18(17-7-8-22(26)23(27)14-17)16-32-24(35)33-20-5-2-4-19(15-20)25(28,29)30/h2,4-5,7-8,14-15,18,21,31H,3,6,9-13,16H2,1H3,(H2,32,33,35)
InChIKeyLTXUDTQHGQRPOK-UHFFFAOYSA-N
MW531.45 g/mol
LogP6.38
Rot. Bonds10

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

1-[2-(3,4-dichlorophenyl)-4-[2-(1-methylpyrrolidin-2-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 23567264) has the molecular formula C25H31Cl2F3N4O and a molecular weight of 531.45 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)-4-[2-(1-methylpyrrolidin-2-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenyl)-4-[2-(1-methylpyrrolidin-2-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID23567264
Molecular FormulaC25H31Cl2F3N4O
Molecular Weight531.45 g/mol
Exact Mass530.18
IUPAC Name1-[2-(3,4-dichlorophenyl)-4-[2-(1-methylpyrrolidin-2-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN1CCCC1CCNCCC(CNC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H31Cl2F3N4O/c1-34-13-3-6-21(34)10-12-31-11-9-18(17-7-8-22(26)23(27)14-17)16-32-24(35)33-20-5-2-4-19(15-20)25(28,29)30/h2,4-5,7-8,14-15,18,21,31H,3,6,9-13,16H2,1H3,(H2,32,33,35)
InChIKeyLTXUDTQHGQRPOK-UHFFFAOYSA-N
XLogP6.38
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.45
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenyl)-4-[2-(1-methylpyrrolidin-2-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(3,4-dichlorophenyl)-4-[2-(1-methylpyrrolidin-2-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 23567264) is 1-[2-(3,4-dichlorophenyl)-4-[2-(1-methylpyrrolidin-2-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)-4-[2-(1-methylpyrrolidin-2-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(3,4-dichlorophenyl)-4-[2-(1-methylpyrrolidin-2-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea is CN1CCCC1CCNCCC(CNC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[2-(3,4-dichlorophenyl)-4-[2-(1-methylpyrrolidin-2-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is LTXUDTQHGQRPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2F3N4O/c1-34-13-3-6-21(34)10-12-31-11-9-18(17-7-8-22(26)23(27)14-17)16-32-24(35)33-20-5-2-4-19(15-20)25(28,29)30/h2,4-5,7-8,14-15,18,21,31H,3,6,9-13,16H2,1H3,(H2,32,33,35).
What are the key properties of 1-[2-(3,4-dichlorophenyl)-4-[2-(1-methylpyrrolidin-2-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(3,4-dichlorophenyl)-4-[2-(1-methylpyrrolidin-2-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 531.45 g/mol, XLogP of 6.38, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenyl)-4-[2-(1-methylpyrrolidin-2-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23567264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).