5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one

C23H21ClF2N4O2 — CID 58244125

IUPAC5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one
SMILESCC(C)(Oc1c(F)cc(Cl)cc1F)c1nnc(-c2ccc3c(c2)CNC3=O)n1CC1CC1
InChIInChI=1S/C23H21ClF2N4O2/c1-23(2,32-19-17(25)8-15(24)9-18(19)26)22-29-28-20(30(22)11-12-3-4-12)13-5-6-16-14(7-13)10-27-21(16)31/h5-9,12H,3-4,10-11H2,1-2H3,(H,27,31)
InChIKeyLTHVPZMZZHHAFX-UHFFFAOYSA-N
MW458.90 g/mol
LogP4.84
Rot. Bonds6

About 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one

5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one (PubChem CID 58244125) has the molecular formula C23H21ClF2N4O2 and a molecular weight of 458.90 g/mol. Its IUPAC name is 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one
PubChem CID58244125
Molecular FormulaC23H21ClF2N4O2
Molecular Weight458.90 g/mol
Exact Mass458.13
IUPAC Name5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one
SMILESCC(C)(Oc1c(F)cc(Cl)cc1F)c1nnc(-c2ccc3c(c2)CNC3=O)n1CC1CC1
InChIInChI=1S/C23H21ClF2N4O2/c1-23(2,32-19-17(25)8-15(24)9-18(19)26)22-29-28-20(30(22)11-12-3-4-12)13-5-6-16-14(7-13)10-27-21(16)31/h5-9,12H,3-4,10-11H2,1-2H3,(H,27,31)
InChIKeyLTHVPZMZZHHAFX-UHFFFAOYSA-N
XLogP4.84
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one (CID 58244125) is 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one is CC(C)(Oc1c(F)cc(Cl)cc1F)c1nnc(-c2ccc3c(c2)CNC3=O)n1CC1CC1.
What is the InChIKey of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is LTHVPZMZZHHAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N4O2/c1-23(2,32-19-17(25)8-15(24)9-18(19)26)22-29-28-20(30(22)11-12-3-4-12)13-5-6-16-14(7-13)10-27-21(16)31/h5-9,12H,3-4,10-11H2,1-2H3,(H,27,31).
What are the key properties of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one?
5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 458.90 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 58244125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).