2-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide

C22H29F2N3O2 — CID 50943975

IUPAC2-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide
SMILESNC(=O)c1cccc2c1C(=O)N(CC1CCN(CC3CCC(F)(F)CC3)CC1)C2
InChIInChI=1S/C22H29F2N3O2/c23-22(24)8-4-15(5-9-22)12-26-10-6-16(7-11-26)13-27-14-17-2-1-3-18(20(25)28)19(17)21(27)29/h1-3,15-16H,4-14H2,(H2,25,28)
InChIKeyOJEIVOYABUBGCX-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.28
Rot. Bonds5

About 2-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide

2-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide (PubChem CID 50943975) has the molecular formula C22H29F2N3O2 and a molecular weight of 405.49 g/mol. Its IUPAC name is 2-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide.

Molecular Properties

Compound Name2-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide
PubChem CID50943975
Molecular FormulaC22H29F2N3O2
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name2-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide
SMILESNC(=O)c1cccc2c1C(=O)N(CC1CCN(CC3CCC(F)(F)CC3)CC1)C2
InChIInChI=1S/C22H29F2N3O2/c23-22(24)8-4-15(5-9-22)12-26-10-6-16(7-11-26)13-27-14-17-2-1-3-18(20(25)28)19(17)21(27)29/h1-3,15-16H,4-14H2,(H2,25,28)
InChIKeyOJEIVOYABUBGCX-UHFFFAOYSA-N
XLogP3.28
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide?
The IUPAC name of 2-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide (CID 50943975) is 2-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide.
What is the SMILES notation for 2-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide?
The canonical SMILES for 2-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide is NC(=O)c1cccc2c1C(=O)N(CC1CCN(CC3CCC(F)(F)CC3)CC1)C2.
What is the InChIKey of 2-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide?
The InChIKey is OJEIVOYABUBGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N3O2/c23-22(24)8-4-15(5-9-22)12-26-10-6-16(7-11-26)13-27-14-17-2-1-3-18(20(25)28)19(17)21(27)29/h1-3,15-16H,4-14H2,(H2,25,28).
What are the key properties of 2-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide?
2-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide has a molecular weight of 405.49 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide is sourced from PubChem (CID 50943975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).