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

C25H25Cl2F6N5O — CID 23567420

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]urea
SMILESCn1cnc(CCNCCC(CNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C25H25Cl2F6N5O/c1-38-13-19(36-14-38)5-7-34-6-4-16(15-2-3-21(26)22(27)8-15)12-35-23(39)37-20-10-17(24(28,29)30)9-18(11-20)25(31,32)33/h2-3,8-11,13-14,16,34H,4-7,12H2,1H3,(H2,35,37,39)
InChIKeyZWQXJUXZXPSLGQ-UHFFFAOYSA-N
MW596.40 g/mol
LogP6.89
Rot. Bonds10

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]urea (PubChem CID 23567420) has the molecular formula C25H25Cl2F6N5O and a molecular weight of 596.40 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]urea
PubChem CID23567420
Molecular FormulaC25H25Cl2F6N5O
Molecular Weight596.40 g/mol
Exact Mass595.13
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]urea
SMILESCn1cnc(CCNCCC(CNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C25H25Cl2F6N5O/c1-38-13-19(36-14-38)5-7-34-6-4-16(15-2-3-21(26)22(27)8-15)12-35-23(39)37-20-10-17(24(28,29)30)9-18(11-20)25(31,32)33/h2-3,8-11,13-14,16,34H,4-7,12H2,1H3,(H2,35,37,39)
InChIKeyZWQXJUXZXPSLGQ-UHFFFAOYSA-N
XLogP6.89
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.40
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]urea (CID 23567420) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]urea is Cn1cnc(CCNCCC(CNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]urea?
The InChIKey is ZWQXJUXZXPSLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2F6N5O/c1-38-13-19(36-14-38)5-7-34-6-4-16(15-2-3-21(26)22(27)8-15)12-35-23(39)37-20-10-17(24(28,29)30)9-18(11-20)25(31,32)33/h2-3,8-11,13-14,16,34H,4-7,12H2,1H3,(H2,35,37,39).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]urea has a molecular weight of 596.40 g/mol, XLogP of 6.89, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]urea is sourced from PubChem (CID 23567420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).