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

C26H17ClF5N3O3 — CID 166822495

IUPACN-[3-(2-chloro-5-fluorophenyl)-6-(cyclopropanecarbonylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(NC(=O)C2CC2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H17ClF5N3O3/c27-19-4-3-14(28)8-17(19)22-21-18(25(38)35-22)9-16(33-23(36)11-1-2-11)10-20(21)34-24(37)12-5-13(26(30,31)32)7-15(29)6-12/h3-11,22H,1-2H2,(H,33,36)(H,34,37)(H,35,38)
InChIKeyQEVKSJUDLSQWQX-UHFFFAOYSA-N
MW549.88 g/mol
LogP6.07
Rot. Bonds5

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

N-[3-(2-chloro-5-fluorophenyl)-6-(cyclopropanecarbonylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166822495) has the molecular formula C26H17ClF5N3O3 and a molecular weight of 549.88 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-(cyclopropanecarbonylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5-fluorophenyl)-6-(cyclopropanecarbonylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID166822495
Molecular FormulaC26H17ClF5N3O3
Molecular Weight549.88 g/mol
Exact Mass549.09
IUPAC NameN-[3-(2-chloro-5-fluorophenyl)-6-(cyclopropanecarbonylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(NC(=O)C2CC2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H17ClF5N3O3/c27-19-4-3-14(28)8-17(19)22-21-18(25(38)35-22)9-16(33-23(36)11-1-2-11)10-20(21)34-24(37)12-5-13(26(30,31)32)7-15(29)6-12/h3-11,22H,1-2H2,(H,33,36)(H,34,37)(H,35,38)
InChIKeyQEVKSJUDLSQWQX-UHFFFAOYSA-N
XLogP6.07
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.88
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(cyclopropanecarbonylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(cyclopropanecarbonylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166822495) is N-[3-(2-chloro-5-fluorophenyl)-6-(cyclopropanecarbonylamino)-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-(cyclopropanecarbonylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-(cyclopropanecarbonylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(NC(=O)C2CC2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-6-(cyclopropanecarbonylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is QEVKSJUDLSQWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF5N3O3/c27-19-4-3-14(28)8-17(19)22-21-18(25(38)35-22)9-16(33-23(36)11-1-2-11)10-20(21)34-24(37)12-5-13(26(30,31)32)7-15(29)6-12/h3-11,22H,1-2H2,(H,33,36)(H,34,37)(H,35,38).
What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-6-(cyclopropanecarbonylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-(2-chloro-5-fluorophenyl)-6-(cyclopropanecarbonylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 549.88 g/mol, XLogP of 6.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5-fluorophenyl)-6-(cyclopropanecarbonylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166822495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).