(3S)-6-(2,3-difluorophenyl)-3-methyl-N-(2-piperidin-1-ylethyl)-3H-isoindole-1-carboxamide

C23H25F2N3O — CID 144929091

IUPAC(3S)-6-(2,3-difluorophenyl)-3-methyl-N-(2-piperidin-1-ylethyl)-3H-isoindole-1-carboxamide
SMILESC[C@@H]1N=C(C(=O)NCCN2CCCCC2)c2cc(-c3cccc(F)c3F)ccc21
InChIInChI=1S/C23H25F2N3O/c1-15-17-9-8-16(18-6-5-7-20(24)21(18)25)14-19(17)22(27-15)23(29)26-10-13-28-11-3-2-4-12-28/h5-9,14-15H,2-4,10-13H2,1H3,(H,26,29)/t15-/m0/s1
InChIKeyVCMGSGWZYDHAEF-HNNXBMFYSA-N
MW397.47 g/mol
LogP4.10
Rot. Bonds5

About (3S)-6-(2,3-difluorophenyl)-3-methyl-N-(2-piperidin-1-ylethyl)-3H-isoindole-1-carboxamide

(3S)-6-(2,3-difluorophenyl)-3-methyl-N-(2-piperidin-1-ylethyl)-3H-isoindole-1-carboxamide (PubChem CID 144929091) has the molecular formula C23H25F2N3O and a molecular weight of 397.47 g/mol. Its IUPAC name is (3S)-6-(2,3-difluorophenyl)-3-methyl-N-(2-piperidin-1-ylethyl)-3H-isoindole-1-carboxamide.

Molecular Properties

Compound Name(3S)-6-(2,3-difluorophenyl)-3-methyl-N-(2-piperidin-1-ylethyl)-3H-isoindole-1-carboxamide
PubChem CID144929091
Molecular FormulaC23H25F2N3O
Molecular Weight397.47 g/mol
Exact Mass397.20
IUPAC Name(3S)-6-(2,3-difluorophenyl)-3-methyl-N-(2-piperidin-1-ylethyl)-3H-isoindole-1-carboxamide
SMILESC[C@@H]1N=C(C(=O)NCCN2CCCCC2)c2cc(-c3cccc(F)c3F)ccc21
InChIInChI=1S/C23H25F2N3O/c1-15-17-9-8-16(18-6-5-7-20(24)21(18)25)14-19(17)22(27-15)23(29)26-10-13-28-11-3-2-4-12-28/h5-9,14-15H,2-4,10-13H2,1H3,(H,26,29)/t15-/m0/s1
InChIKeyVCMGSGWZYDHAEF-HNNXBMFYSA-N
XLogP4.10
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-(2,3-difluorophenyl)-3-methyl-N-(2-piperidin-1-ylethyl)-3H-isoindole-1-carboxamide?
The IUPAC name of (3S)-6-(2,3-difluorophenyl)-3-methyl-N-(2-piperidin-1-ylethyl)-3H-isoindole-1-carboxamide (CID 144929091) is (3S)-6-(2,3-difluorophenyl)-3-methyl-N-(2-piperidin-1-ylethyl)-3H-isoindole-1-carboxamide.
What is the SMILES notation for (3S)-6-(2,3-difluorophenyl)-3-methyl-N-(2-piperidin-1-ylethyl)-3H-isoindole-1-carboxamide?
The canonical SMILES for (3S)-6-(2,3-difluorophenyl)-3-methyl-N-(2-piperidin-1-ylethyl)-3H-isoindole-1-carboxamide is C[C@@H]1N=C(C(=O)NCCN2CCCCC2)c2cc(-c3cccc(F)c3F)ccc21.
What is the InChIKey of (3S)-6-(2,3-difluorophenyl)-3-methyl-N-(2-piperidin-1-ylethyl)-3H-isoindole-1-carboxamide?
The InChIKey is VCMGSGWZYDHAEF-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25F2N3O/c1-15-17-9-8-16(18-6-5-7-20(24)21(18)25)14-19(17)22(27-15)23(29)26-10-13-28-11-3-2-4-12-28/h5-9,14-15H,2-4,10-13H2,1H3,(H,26,29)/t15-/m0/s1.
What are the key properties of (3S)-6-(2,3-difluorophenyl)-3-methyl-N-(2-piperidin-1-ylethyl)-3H-isoindole-1-carboxamide?
(3S)-6-(2,3-difluorophenyl)-3-methyl-N-(2-piperidin-1-ylethyl)-3H-isoindole-1-carboxamide has a molecular weight of 397.47 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-(2,3-difluorophenyl)-3-methyl-N-(2-piperidin-1-ylethyl)-3H-isoindole-1-carboxamide is sourced from PubChem (CID 144929091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).