3-[5-[[[2-(3-chloro-4-methylphenyl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one

C23H26ClF2N3O — CID 144997331

IUPAC3-[5-[[[2-(3-chloro-4-methylphenyl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one
SMILESCc1ccc(C(F)(F)CNCc2ccc3c(c2)CN(C2CCCNC2=O)C3)cc1Cl
InChIInChI=1S/C23H26ClF2N3O/c1-15-4-7-19(10-20(15)24)23(25,26)14-27-11-16-5-6-17-12-29(13-18(17)9-16)21-3-2-8-28-22(21)30/h4-7,9-10,21,27H,2-3,8,11-14H2,1H3,(H,28,30)
InChIKeyYICCRDAOCRVDNJ-UHFFFAOYSA-N
MW433.93 g/mol
LogP4.12
Rot. Bonds6

About 3-[5-[[[2-(3-chloro-4-methylphenyl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one

3-[5-[[[2-(3-chloro-4-methylphenyl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one (PubChem CID 144997331) has the molecular formula C23H26ClF2N3O and a molecular weight of 433.93 g/mol. Its IUPAC name is 3-[5-[[[2-(3-chloro-4-methylphenyl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one.

Molecular Properties

Compound Name3-[5-[[[2-(3-chloro-4-methylphenyl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one
PubChem CID144997331
Molecular FormulaC23H26ClF2N3O
Molecular Weight433.93 g/mol
Exact Mass433.17
IUPAC Name3-[5-[[[2-(3-chloro-4-methylphenyl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one
SMILESCc1ccc(C(F)(F)CNCc2ccc3c(c2)CN(C2CCCNC2=O)C3)cc1Cl
InChIInChI=1S/C23H26ClF2N3O/c1-15-4-7-19(10-20(15)24)23(25,26)14-27-11-16-5-6-17-12-29(13-18(17)9-16)21-3-2-8-28-22(21)30/h4-7,9-10,21,27H,2-3,8,11-14H2,1H3,(H,28,30)
InChIKeyYICCRDAOCRVDNJ-UHFFFAOYSA-N
XLogP4.12
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.93
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[2-(3-chloro-4-methylphenyl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one?
The IUPAC name of 3-[5-[[[2-(3-chloro-4-methylphenyl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one (CID 144997331) is 3-[5-[[[2-(3-chloro-4-methylphenyl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one.
What is the SMILES notation for 3-[5-[[[2-(3-chloro-4-methylphenyl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one?
The canonical SMILES for 3-[5-[[[2-(3-chloro-4-methylphenyl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one is Cc1ccc(C(F)(F)CNCc2ccc3c(c2)CN(C2CCCNC2=O)C3)cc1Cl.
What is the InChIKey of 3-[5-[[[2-(3-chloro-4-methylphenyl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one?
The InChIKey is YICCRDAOCRVDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF2N3O/c1-15-4-7-19(10-20(15)24)23(25,26)14-27-11-16-5-6-17-12-29(13-18(17)9-16)21-3-2-8-28-22(21)30/h4-7,9-10,21,27H,2-3,8,11-14H2,1H3,(H,28,30).
What are the key properties of 3-[5-[[[2-(3-chloro-4-methylphenyl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one?
3-[5-[[[2-(3-chloro-4-methylphenyl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one has a molecular weight of 433.93 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[[2-(3-chloro-4-methylphenyl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one is sourced from PubChem (CID 144997331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).