2,6-bis(trifluoromethyl)benzoic acid;1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea

C36H22F13N5O4 — CID 159226859

IUPAC2,6-bis(trifluoromethyl)benzoic acid;1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea
SMILESCc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4c(C(F)(F)F)cccc4C(F)(F)F)cc3F)c3c2C(=O)NC3)[nH]1.O=C(O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C27H18F7N5O2.C9H4F6O2/c1-12-10-35-23(37-12)16-8-7-14(17-11-36-24(40)21(16)17)15-6-5-13(9-20(15)28)38-25(41)39-22-18(26(29,30)31)3-2-4-19(22)27(32,33)34;10-8(11,12)4-2-1-3-5(9(13,14)15)6(4)7(16)17/h2-10H,11H2,1H3,(H,35,37)(H,36,40)(H2,38,39,41);1-3H,(H,16,17)
InChIKeyKSJYNDHTABAIIW-UHFFFAOYSA-N
MW835.58 g/mol
LogP10.54
Rot. Bonds5

About 2,6-bis(trifluoromethyl)benzoic acid;1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea

2,6-bis(trifluoromethyl)benzoic acid;1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea (PubChem CID 159226859) has the molecular formula C36H22F13N5O4 and a molecular weight of 835.58 g/mol. Its IUPAC name is 2,6-bis(trifluoromethyl)benzoic acid;1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea.

Molecular Properties

Compound Name2,6-bis(trifluoromethyl)benzoic acid;1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea
PubChem CID159226859
Molecular FormulaC36H22F13N5O4
Molecular Weight835.58 g/mol
Exact Mass835.15
IUPAC Name2,6-bis(trifluoromethyl)benzoic acid;1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea
SMILESCc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4c(C(F)(F)F)cccc4C(F)(F)F)cc3F)c3c2C(=O)NC3)[nH]1.O=C(O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C27H18F7N5O2.C9H4F6O2/c1-12-10-35-23(37-12)16-8-7-14(17-11-36-24(40)21(16)17)15-6-5-13(9-20(15)28)38-25(41)39-22-18(26(29,30)31)3-2-4-19(22)27(32,33)34;10-8(11,12)4-2-1-3-5(9(13,14)15)6(4)7(16)17/h2-10H,11H2,1H3,(H,35,37)(H,36,40)(H2,38,39,41);1-3H,(H,16,17)
InChIKeyKSJYNDHTABAIIW-UHFFFAOYSA-N
XLogP10.54
TPSA136.21 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.58
LogP ≤ 510.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze 2,6-bis(trifluoromethyl)benzoic acid;1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea with MolForge

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Related Compounds

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1-(3-fluoro-4-(7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydro-1H-isoindo-1-4-yl)-phenyl)-3-(3-trifluoromethyl-phenyl)-urea
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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(trifluoromethyl)benzoic acid;1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea?
The IUPAC name of 2,6-bis(trifluoromethyl)benzoic acid;1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea (CID 159226859) is 2,6-bis(trifluoromethyl)benzoic acid;1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea.
What is the SMILES notation for 2,6-bis(trifluoromethyl)benzoic acid;1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea?
The canonical SMILES for 2,6-bis(trifluoromethyl)benzoic acid;1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea is Cc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4c(C(F)(F)F)cccc4C(F)(F)F)cc3F)c3c2C(=O)NC3)[nH]1.O=C(O)c1c(C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of 2,6-bis(trifluoromethyl)benzoic acid;1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea?
The InChIKey is KSJYNDHTABAIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F7N5O2.C9H4F6O2/c1-12-10-35-23(37-12)16-8-7-14(17-11-36-24(40)21(16)17)15-6-5-13(9-20(15)28)38-25(41)39-22-18(26(29,30)31)3-2-4-19(22)27(32,33)34;10-8(11,12)4-2-1-3-5(9(13,14)15)6(4)7(16)17/h2-10H,11H2,1H3,(H,35,37)(H,36,40)(H2,38,39,41);1-3H,(H,16,17).
What are the key properties of 2,6-bis(trifluoromethyl)benzoic acid;1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea?
2,6-bis(trifluoromethyl)benzoic acid;1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea has a molecular weight of 835.58 g/mol, XLogP of 10.54, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(trifluoromethyl)benzoic acid;1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea is sourced from PubChem (CID 159226859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).