1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea;hydrochloride

C22H30ClF7N4O — CID 19927756

IUPAC1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea;hydrochloride
SMILESCCCCCCCCNC(=O)N(C)C1N(C)C(c2ccc(F)cc2)=NC1(C(F)(F)F)C(F)(F)F.Cl
InChIInChI=1S/C22H29F7N4O.ClH/c1-4-5-6-7-8-9-14-30-19(34)33(3)18-20(21(24,25)26,22(27,28)29)31-17(32(18)2)15-10-12-16(23)13-11-15;/h10-13,18H,4-9,14H2,1-3H3,(H,30,34);1H
InChIKeyTWPKZSRDLRMJGK-UHFFFAOYSA-N
MW534.95 g/mol
LogP6.13
Rot. Bonds9

About 1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea;hydrochloride

1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea;hydrochloride (PubChem CID 19927756) has the molecular formula C22H30ClF7N4O and a molecular weight of 534.95 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea;hydrochloride.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea;hydrochloride
PubChem CID19927756
Molecular FormulaC22H30ClF7N4O
Molecular Weight534.95 g/mol
Exact Mass534.20
IUPAC Name1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea;hydrochloride
SMILESCCCCCCCCNC(=O)N(C)C1N(C)C(c2ccc(F)cc2)=NC1(C(F)(F)F)C(F)(F)F.Cl
InChIInChI=1S/C22H29F7N4O.ClH/c1-4-5-6-7-8-9-14-30-19(34)33(3)18-20(21(24,25)26,22(27,28)29)31-17(32(18)2)15-10-12-16(23)13-11-15;/h10-13,18H,4-9,14H2,1-3H3,(H,30,34);1H
InChIKeyTWPKZSRDLRMJGK-UHFFFAOYSA-N
XLogP6.13
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.95
LogP ≤ 56.13
H-Bond Donors ≤ 51
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-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea;hydrochloride?
The IUPAC name of 1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea;hydrochloride (CID 19927756) is 1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea;hydrochloride.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea;hydrochloride?
The canonical SMILES for 1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea;hydrochloride is CCCCCCCCNC(=O)N(C)C1N(C)C(c2ccc(F)cc2)=NC1(C(F)(F)F)C(F)(F)F.Cl.
What is the InChIKey of 1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea;hydrochloride?
The InChIKey is TWPKZSRDLRMJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F7N4O.ClH/c1-4-5-6-7-8-9-14-30-19(34)33(3)18-20(21(24,25)26,22(27,28)29)31-17(32(18)2)15-10-12-16(23)13-11-15;/h10-13,18H,4-9,14H2,1-3H3,(H,30,34);1H.
What are the key properties of 1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea;hydrochloride?
1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea;hydrochloride has a molecular weight of 534.95 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea;hydrochloride is sourced from PubChem (CID 19927756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).