2-[3-[(2R)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C21H17F5N4O — CID 139350738

IUPAC2-[3-[(2R)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1C[C@H](c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C(F)F
InChIInChI=1S/C21H17F5N4O/c1-29-11-27-28-18(29)9-15(19(22)23)12-4-2-5-13(8-12)30-10-16-14(20(30)31)6-3-7-17(16)21(24,25)26/h2-8,11,15,19H,9-10H2,1H3/t15-/m1/s1
InChIKeyJCEPIGJYDKRAHN-OAHLLOKOSA-N
MW436.38 g/mol
LogP4.59
Rot. Bonds5

About 2-[3-[(2R)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[(2R)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350738) has the molecular formula C21H17F5N4O and a molecular weight of 436.38 g/mol. Its IUPAC name is 2-[3-[(2R)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[(2R)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350738
Molecular FormulaC21H17F5N4O
Molecular Weight436.38 g/mol
Exact Mass436.13
IUPAC Name2-[3-[(2R)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1C[C@H](c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C(F)F
InChIInChI=1S/C21H17F5N4O/c1-29-11-27-28-18(29)9-15(19(22)23)12-4-2-5-13(8-12)30-10-16-14(20(30)31)6-3-7-17(16)21(24,25)26/h2-8,11,15,19H,9-10H2,1H3/t15-/m1/s1
InChIKeyJCEPIGJYDKRAHN-OAHLLOKOSA-N
XLogP4.59
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[(2R)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350738) is 2-[3-[(2R)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[(2R)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[(2R)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1C[C@H](c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C(F)F.
What is the InChIKey of 2-[3-[(2R)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is JCEPIGJYDKRAHN-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H17F5N4O/c1-29-11-27-28-18(29)9-15(19(22)23)12-4-2-5-13(8-12)30-10-16-14(20(30)31)6-3-7-17(16)21(24,25)26/h2-8,11,15,19H,9-10H2,1H3/t15-/m1/s1.
What are the key properties of 2-[3-[(2R)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[(2R)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 436.38 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).