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

C22H19F3N4O — CID 139350080

IUPAC2-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@@H]1[C@@H](c2nncn2C)[C@H]1c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C22H19F3N4O/c1-12-18(19(12)20-27-26-11-28(20)2)13-5-3-6-14(9-13)29-10-16-15(21(29)30)7-4-8-17(16)22(23,24)25/h3-9,11-12,18-19H,10H2,1-2H3/t12-,18+,19+/m0/s1
InChIKeyGNEAQJGMFFJUTG-GESALYCCSA-N
MW412.42 g/mol
LogP4.51
Rot. Bonds3

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

2-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350080) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350080
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name2-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@@H]1[C@@H](c2nncn2C)[C@H]1c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C22H19F3N4O/c1-12-18(19(12)20-27-26-11-28(20)2)13-5-3-6-14(9-13)29-10-16-15(21(29)30)7-4-8-17(16)22(23,24)25/h3-9,11-12,18-19H,10H2,1-2H3/t12-,18+,19+/m0/s1
InChIKeyGNEAQJGMFFJUTG-GESALYCCSA-N
XLogP4.51
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350080) is 2-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@@H]1[C@@H](c2nncn2C)[C@H]1c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is GNEAQJGMFFJUTG-GESALYCCSA-N. The full InChI is InChI=1S/C22H19F3N4O/c1-12-18(19(12)20-27-26-11-28(20)2)13-5-3-6-14(9-13)29-10-16-15(21(29)30)7-4-8-17(16)22(23,24)25/h3-9,11-12,18-19H,10H2,1-2H3/t12-,18+,19+/m0/s1.
What are the key properties of 2-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 412.42 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).