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

C26H30Cl2F6N4O — CID 23567416

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]urea
SMILESCCN1CCCC1CNCCC(CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H30Cl2F6N4O/c1-2-38-9-3-4-21(38)15-35-8-7-17(16-5-6-22(27)23(28)10-16)14-36-24(39)37-20-12-18(25(29,30)31)11-19(13-20)26(32,33)34/h5-6,10-13,17,21,35H,2-4,7-9,14-15H2,1H3,(H2,36,37,39)
InChIKeyPSULQVXLFXEUDX-UHFFFAOYSA-N
MW599.45 g/mol
LogP7.40
Rot. Bonds10

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]urea (PubChem CID 23567416) has the molecular formula C26H30Cl2F6N4O and a molecular weight of 599.45 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]urea
PubChem CID23567416
Molecular FormulaC26H30Cl2F6N4O
Molecular Weight599.45 g/mol
Exact Mass598.17
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]urea
SMILESCCN1CCCC1CNCCC(CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H30Cl2F6N4O/c1-2-38-9-3-4-21(38)15-35-8-7-17(16-5-6-22(27)23(28)10-16)14-36-24(39)37-20-12-18(25(29,30)31)11-19(13-20)26(32,33)34/h5-6,10-13,17,21,35H,2-4,7-9,14-15H2,1H3,(H2,36,37,39)
InChIKeyPSULQVXLFXEUDX-UHFFFAOYSA-N
XLogP7.40
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.45
LogP ≤ 57.40
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-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]urea (CID 23567416) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]urea is CCN1CCCC1CNCCC(CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]urea?
The InChIKey is PSULQVXLFXEUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2F6N4O/c1-2-38-9-3-4-21(38)15-35-8-7-17(16-5-6-22(27)23(28)10-16)14-36-24(39)37-20-12-18(25(29,30)31)11-19(13-20)26(32,33)34/h5-6,10-13,17,21,35H,2-4,7-9,14-15H2,1H3,(H2,36,37,39).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]urea has a molecular weight of 599.45 g/mol, XLogP of 7.40, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]urea is sourced from PubChem (CID 23567416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).