6-(chloromethyl)-4-(1,1-difluoroethyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-3H-isoindol-1-one

C26H21ClF2N4O — CID 175546040

IUPAC6-(chloromethyl)-4-(1,1-difluoroethyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-3H-isoindol-1-one
SMILESCn1cnnc1-c1c(-c2ccccc2)cccc1N1Cc2c(cc(CCl)cc2C(C)(F)F)C1=O
InChIInChI=1S/C26H21ClF2N4O/c1-26(28,29)21-12-16(13-27)11-19-20(21)14-33(25(19)34)22-10-6-9-18(17-7-4-3-5-8-17)23(22)24-31-30-15-32(24)2/h3-12,15H,13-14H2,1-2H3
InChIKeyDVGZRLIXPBNVKZ-UHFFFAOYSA-N
MW478.93 g/mol
LogP6.16
Rot. Bonds5

About 6-(chloromethyl)-4-(1,1-difluoroethyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-3H-isoindol-1-one

6-(chloromethyl)-4-(1,1-difluoroethyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-3H-isoindol-1-one (PubChem CID 175546040) has the molecular formula C26H21ClF2N4O and a molecular weight of 478.93 g/mol. Its IUPAC name is 6-(chloromethyl)-4-(1,1-difluoroethyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(chloromethyl)-4-(1,1-difluoroethyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-3H-isoindol-1-one
PubChem CID175546040
Molecular FormulaC26H21ClF2N4O
Molecular Weight478.93 g/mol
Exact Mass478.14
IUPAC Name6-(chloromethyl)-4-(1,1-difluoroethyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-3H-isoindol-1-one
SMILESCn1cnnc1-c1c(-c2ccccc2)cccc1N1Cc2c(cc(CCl)cc2C(C)(F)F)C1=O
InChIInChI=1S/C26H21ClF2N4O/c1-26(28,29)21-12-16(13-27)11-19-20(21)14-33(25(19)34)22-10-6-9-18(17-7-4-3-5-8-17)23(22)24-31-30-15-32(24)2/h3-12,15H,13-14H2,1-2H3
InChIKeyDVGZRLIXPBNVKZ-UHFFFAOYSA-N
XLogP6.16
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.93
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-4-(1,1-difluoroethyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-3H-isoindol-1-one?
The IUPAC name of 6-(chloromethyl)-4-(1,1-difluoroethyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-3H-isoindol-1-one (CID 175546040) is 6-(chloromethyl)-4-(1,1-difluoroethyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-(chloromethyl)-4-(1,1-difluoroethyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-3H-isoindol-1-one?
The canonical SMILES for 6-(chloromethyl)-4-(1,1-difluoroethyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-3H-isoindol-1-one is Cn1cnnc1-c1c(-c2ccccc2)cccc1N1Cc2c(cc(CCl)cc2C(C)(F)F)C1=O.
What is the InChIKey of 6-(chloromethyl)-4-(1,1-difluoroethyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-3H-isoindol-1-one?
The InChIKey is DVGZRLIXPBNVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF2N4O/c1-26(28,29)21-12-16(13-27)11-19-20(21)14-33(25(19)34)22-10-6-9-18(17-7-4-3-5-8-17)23(22)24-31-30-15-32(24)2/h3-12,15H,13-14H2,1-2H3.
What are the key properties of 6-(chloromethyl)-4-(1,1-difluoroethyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-3H-isoindol-1-one?
6-(chloromethyl)-4-(1,1-difluoroethyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-3H-isoindol-1-one has a molecular weight of 478.93 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-4-(1,1-difluoroethyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-3H-isoindol-1-one is sourced from PubChem (CID 175546040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).