N-[3-(2-chloro-5-fluorophenyl)-6-[fluoro-(2-methylpyrazol-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C27H17ClF6N4O2 — CID 166822632

IUPACN-[3-(2-chloro-5-fluorophenyl)-6-[fluoro-(2-methylpyrazol-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCn1nccc1C(F)c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1Cl
InChIInChI=1S/C27H17ClF6N4O2/c1-38-21(4-5-35-38)23(31)12-8-18-22(24(37-26(18)40)17-11-15(29)2-3-19(17)28)20(9-12)36-25(39)13-6-14(27(32,33)34)10-16(30)7-13/h2-11,23-24H,1H3,(H,36,39)(H,37,40)
InChIKeyKPPYJGQKFINZSN-UHFFFAOYSA-N
MW578.90 g/mol
LogP6.51
Rot. Bonds5

About N-[3-(2-chloro-5-fluorophenyl)-6-[fluoro-(2-methylpyrazol-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[3-(2-chloro-5-fluorophenyl)-6-[fluoro-(2-methylpyrazol-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166822632) has the molecular formula C27H17ClF6N4O2 and a molecular weight of 578.90 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-[fluoro-(2-methylpyrazol-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5-fluorophenyl)-6-[fluoro-(2-methylpyrazol-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID166822632
Molecular FormulaC27H17ClF6N4O2
Molecular Weight578.90 g/mol
Exact Mass578.09
IUPAC NameN-[3-(2-chloro-5-fluorophenyl)-6-[fluoro-(2-methylpyrazol-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCn1nccc1C(F)c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1Cl
InChIInChI=1S/C27H17ClF6N4O2/c1-38-21(4-5-35-38)23(31)12-8-18-22(24(37-26(18)40)17-11-15(29)2-3-19(17)28)20(9-12)36-25(39)13-6-14(27(32,33)34)10-16(30)7-13/h2-11,23-24H,1H3,(H,36,39)(H,37,40)
InChIKeyKPPYJGQKFINZSN-UHFFFAOYSA-N
XLogP6.51
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.90
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-(2-chloro-5-fluorophenyl)-6-[fluoro-(2-methylpyrazol-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-[fluoro-(2-methylpyrazol-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-[fluoro-(2-methylpyrazol-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166822632) is N-[3-(2-chloro-5-fluorophenyl)-6-[fluoro-(2-methylpyrazol-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-6-[fluoro-(2-methylpyrazol-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-[fluoro-(2-methylpyrazol-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cn1nccc1C(F)c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1Cl.
What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-6-[fluoro-(2-methylpyrazol-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is KPPYJGQKFINZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF6N4O2/c1-38-21(4-5-35-38)23(31)12-8-18-22(24(37-26(18)40)17-11-15(29)2-3-19(17)28)20(9-12)36-25(39)13-6-14(27(32,33)34)10-16(30)7-13/h2-11,23-24H,1H3,(H,36,39)(H,37,40).
What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-6-[fluoro-(2-methylpyrazol-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-(2-chloro-5-fluorophenyl)-6-[fluoro-(2-methylpyrazol-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 578.90 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5-fluorophenyl)-6-[fluoro-(2-methylpyrazol-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166822632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).