1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-(2-morpholin-4-ylethylamino)butyl]urea

C25H28Cl2F6N4O2 — CID 23567427

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-(2-morpholin-4-ylethylamino)butyl]urea
SMILESO=C(NCC(CCNCCN1CCOCC1)c1ccc(Cl)c(Cl)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H28Cl2F6N4O2/c26-21-2-1-16(11-22(21)27)17(3-4-34-5-6-37-7-9-39-10-8-37)15-35-23(38)36-20-13-18(24(28,29)30)12-19(14-20)25(31,32)33/h1-2,11-14,17,34H,3-10,15H2,(H2,35,36,38)
InChIKeyMXELHFKDEHJECW-UHFFFAOYSA-N
MW601.42 g/mol
LogP6.25
Rot. Bonds10

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-(2-morpholin-4-ylethylamino)butyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-(2-morpholin-4-ylethylamino)butyl]urea (PubChem CID 23567427) has the molecular formula C25H28Cl2F6N4O2 and a molecular weight of 601.42 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-(2-morpholin-4-ylethylamino)butyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-(2-morpholin-4-ylethylamino)butyl]urea
PubChem CID23567427
Molecular FormulaC25H28Cl2F6N4O2
Molecular Weight601.42 g/mol
Exact Mass600.15
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-(2-morpholin-4-ylethylamino)butyl]urea
SMILESO=C(NCC(CCNCCN1CCOCC1)c1ccc(Cl)c(Cl)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H28Cl2F6N4O2/c26-21-2-1-16(11-22(21)27)17(3-4-34-5-6-37-7-9-39-10-8-37)15-35-23(38)36-20-13-18(24(28,29)30)12-19(14-20)25(31,32)33/h1-2,11-14,17,34H,3-10,15H2,(H2,35,36,38)
InChIKeyMXELHFKDEHJECW-UHFFFAOYSA-N
XLogP6.25
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.42
LogP ≤ 56.25
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-morpholin-4-ylethylamino)butyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-(2-morpholin-4-ylethylamino)butyl]urea (CID 23567427) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-(2-morpholin-4-ylethylamino)butyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-(2-morpholin-4-ylethylamino)butyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-(2-morpholin-4-ylethylamino)butyl]urea is O=C(NCC(CCNCCN1CCOCC1)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-(2-morpholin-4-ylethylamino)butyl]urea?
The InChIKey is MXELHFKDEHJECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2F6N4O2/c26-21-2-1-16(11-22(21)27)17(3-4-34-5-6-37-7-9-39-10-8-37)15-35-23(38)36-20-13-18(24(28,29)30)12-19(14-20)25(31,32)33/h1-2,11-14,17,34H,3-10,15H2,(H2,35,36,38).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-(2-morpholin-4-ylethylamino)butyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-(2-morpholin-4-ylethylamino)butyl]urea has a molecular weight of 601.42 g/mol, XLogP of 6.25, 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-morpholin-4-ylethylamino)butyl]urea is sourced from PubChem (CID 23567427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).