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

C23H21F3N4O — CID 139350700

IUPAC2-[3-[(2R)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nncn1C1CC1)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C23H21F3N4O/c1-14(10-21-28-27-13-30(21)16-8-9-16)15-4-2-5-17(11-15)29-12-19-18(22(29)31)6-3-7-20(19)23(24,25)26/h2-7,11,13-14,16H,8-10,12H2,1H3/t14-/m1/s1
InChIKeyZAGDQRVIEQNEKI-CQSZACIVSA-N
MW426.44 g/mol
LogP5.14
Rot. Bonds5

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

2-[3-[(2R)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350700) has the molecular formula C23H21F3N4O and a molecular weight of 426.44 g/mol. Its IUPAC name is 2-[3-[(2R)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[(2R)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350700
Molecular FormulaC23H21F3N4O
Molecular Weight426.44 g/mol
Exact Mass426.17
IUPAC Name2-[3-[(2R)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nncn1C1CC1)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C23H21F3N4O/c1-14(10-21-28-27-13-30(21)16-8-9-16)15-4-2-5-17(11-15)29-12-19-18(22(29)31)6-3-7-20(19)23(24,25)26/h2-7,11,13-14,16H,8-10,12H2,1H3/t14-/m1/s1
InChIKeyZAGDQRVIEQNEKI-CQSZACIVSA-N
XLogP5.14
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 55.14
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-(4-cyclopropyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[(2R)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350700) is 2-[3-[(2R)-1-(4-cyclopropyl-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-(4-cyclopropyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[(2R)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@H](Cc1nncn1C1CC1)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[3-[(2R)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is ZAGDQRVIEQNEKI-CQSZACIVSA-N. The full InChI is InChI=1S/C23H21F3N4O/c1-14(10-21-28-27-13-30(21)16-8-9-16)15-4-2-5-17(11-15)29-12-19-18(22(29)31)6-3-7-20(19)23(24,25)26/h2-7,11,13-14,16H,8-10,12H2,1H3/t14-/m1/s1.
What are the key properties of 2-[3-[(2R)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[(2R)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 426.44 g/mol, XLogP of 5.14, 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-(4-cyclopropyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).