2-benzyl-4-[4-[[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C32H32ClF2N5O4 — CID 166346684

IUPAC2-benzyl-4-[4-[[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(-c2cn(CC3CCN(C(=O)C4C(C)C=CC5C(=O)N(Cc6ccccc6)C(=O)C54)CC3(F)F)nn2)c(Cl)c1
InChIInChI=1S/C32H32ClF2N5O4/c1-19-8-10-24-28(31(43)40(29(24)41)15-20-6-4-3-5-7-20)27(19)30(42)38-13-12-21(32(34,35)18-38)16-39-17-26(36-37-39)23-11-9-22(44-2)14-25(23)33/h3-11,14,17,19,21,24,27-28H,12-13,15-16,18H2,1-2H3
InChIKeyFEOXIJASURCWSV-UHFFFAOYSA-N
MW624.09 g/mol
LogP4.71
Rot. Bonds7

About 2-benzyl-4-[4-[[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione

2-benzyl-4-[4-[[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 166346684) has the molecular formula C32H32ClF2N5O4 and a molecular weight of 624.09 g/mol. Its IUPAC name is 2-benzyl-4-[4-[[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-benzyl-4-[4-[[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID166346684
Molecular FormulaC32H32ClF2N5O4
Molecular Weight624.09 g/mol
Exact Mass623.21
IUPAC Name2-benzyl-4-[4-[[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(-c2cn(CC3CCN(C(=O)C4C(C)C=CC5C(=O)N(Cc6ccccc6)C(=O)C54)CC3(F)F)nn2)c(Cl)c1
InChIInChI=1S/C32H32ClF2N5O4/c1-19-8-10-24-28(31(43)40(29(24)41)15-20-6-4-3-5-7-20)27(19)30(42)38-13-12-21(32(34,35)18-38)16-39-17-26(36-37-39)23-11-9-22(44-2)14-25(23)33/h3-11,14,17,19,21,24,27-28H,12-13,15-16,18H2,1-2H3
InChIKeyFEOXIJASURCWSV-UHFFFAOYSA-N
XLogP4.71
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.09
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[4-[[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-benzyl-4-[4-[[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 166346684) is 2-benzyl-4-[4-[[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-benzyl-4-[4-[[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-benzyl-4-[4-[[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is COc1ccc(-c2cn(CC3CCN(C(=O)C4C(C)C=CC5C(=O)N(Cc6ccccc6)C(=O)C54)CC3(F)F)nn2)c(Cl)c1.
What is the InChIKey of 2-benzyl-4-[4-[[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is FEOXIJASURCWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClF2N5O4/c1-19-8-10-24-28(31(43)40(29(24)41)15-20-6-4-3-5-7-20)27(19)30(42)38-13-12-21(32(34,35)18-38)16-39-17-26(36-37-39)23-11-9-22(44-2)14-25(23)33/h3-11,14,17,19,21,24,27-28H,12-13,15-16,18H2,1-2H3.
What are the key properties of 2-benzyl-4-[4-[[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
2-benzyl-4-[4-[[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 624.09 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[4-[[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 166346684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).