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

C25H14ClF5N4O2 — CID 166821730

IUPACN-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-(1H-pyrazol-4-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(-c2cn[nH]c2)cc2c1[C@H](c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H14ClF5N4O2/c26-19-2-1-15(27)8-17(19)22-21-18(24(37)35-22)5-11(13-9-32-33-10-13)6-20(21)34-23(36)12-3-14(25(29,30)31)7-16(28)4-12/h1-10,22H,(H,32,33)(H,34,36)(H,35,37)/t22-/m0/s1
InChIKeySTHJVWUBPFVEHD-QFIPXVFZSA-N
MW532.86 g/mol
LogP6.11
Rot. Bonds4

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

N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-(1H-pyrazol-4-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166821730) has the molecular formula C25H14ClF5N4O2 and a molecular weight of 532.86 g/mol. Its IUPAC name is N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-(1H-pyrazol-4-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-(1H-pyrazol-4-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID166821730
Molecular FormulaC25H14ClF5N4O2
Molecular Weight532.86 g/mol
Exact Mass532.07
IUPAC NameN-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-(1H-pyrazol-4-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(-c2cn[nH]c2)cc2c1[C@H](c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H14ClF5N4O2/c26-19-2-1-15(27)8-17(19)22-21-18(24(37)35-22)5-11(13-9-32-33-10-13)6-20(21)34-23(36)12-3-14(25(29,30)31)7-16(28)4-12/h1-10,22H,(H,32,33)(H,34,36)(H,35,37)/t22-/m0/s1
InChIKeySTHJVWUBPFVEHD-QFIPXVFZSA-N
XLogP6.11
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.86
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-(1H-pyrazol-4-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-(1H-pyrazol-4-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166821730) is N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-(1H-pyrazol-4-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-(1H-pyrazol-4-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-(1H-pyrazol-4-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(-c2cn[nH]c2)cc2c1[C@H](c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-(1H-pyrazol-4-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is STHJVWUBPFVEHD-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H14ClF5N4O2/c26-19-2-1-15(27)8-17(19)22-21-18(24(37)35-22)5-11(13-9-32-33-10-13)6-20(21)34-23(36)12-3-14(25(29,30)31)7-16(28)4-12/h1-10,22H,(H,32,33)(H,34,36)(H,35,37)/t22-/m0/s1.
What are the key properties of N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-(1H-pyrazol-4-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-(1H-pyrazol-4-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 532.86 g/mol, XLogP of 6.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-(1H-pyrazol-4-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).