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

C21H17F5N4O — CID 139360551

IUPAC2-[3-[(1S,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1[C@H](F)[C@@](C)(F)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C21H17F5N4O/c1-20(23,17(22)18-28-27-11-29(18)2)12-5-3-6-13(9-12)30-10-15-14(19(30)31)7-4-8-16(15)21(24,25)26/h3-9,11,17H,10H2,1-2H3/t17-,20-/m0/s1
InChIKeyYYNRHRAMEIFAOO-PXNSSMCTSA-N
MW436.38 g/mol
LogP4.89
Rot. Bonds4

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

2-[3-[(1S,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139360551) has the molecular formula C21H17F5N4O and a molecular weight of 436.38 g/mol. Its IUPAC name is 2-[3-[(1S,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[(1S,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139360551
Molecular FormulaC21H17F5N4O
Molecular Weight436.38 g/mol
Exact Mass436.13
IUPAC Name2-[3-[(1S,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1[C@H](F)[C@@](C)(F)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C21H17F5N4O/c1-20(23,17(22)18-28-27-11-29(18)2)12-5-3-6-13(9-12)30-10-15-14(19(30)31)7-4-8-16(15)21(24,25)26/h3-9,11,17H,10H2,1-2H3/t17-,20-/m0/s1
InChIKeyYYNRHRAMEIFAOO-PXNSSMCTSA-N
XLogP4.89
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[(1S,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139360551) is 2-[3-[(1S,2S)-1,2-difluoro-1-(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-[(1S,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[(1S,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1[C@H](F)[C@@](C)(F)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[3-[(1S,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is YYNRHRAMEIFAOO-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H17F5N4O/c1-20(23,17(22)18-28-27-11-29(18)2)12-5-3-6-13(9-12)30-10-15-14(19(30)31)7-4-8-16(15)21(24,25)26/h3-9,11,17H,10H2,1-2H3/t17-,20-/m0/s1.
What are the key properties of 2-[3-[(1S,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[(1S,2S)-1,2-difluoro-1-(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 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139360551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).