3,4-bis(difluoromethoxy)-N-[(3S)-1-(1,2-dihydropyridin-4-ylmethyl)-2,6-dioxopiperidin-3-yl]benzamide

C20H19F4N3O5 — CID 142869389

IUPAC3,4-bis(difluoromethoxy)-N-[(3S)-1-(1,2-dihydropyridin-4-ylmethyl)-2,6-dioxopiperidin-3-yl]benzamide
SMILESO=C(N[C@H]1CCC(=O)N(CC2=CCNC=C2)C1=O)c1ccc(OC(F)F)c(OC(F)F)c1
InChIInChI=1S/C20H19F4N3O5/c21-19(22)31-14-3-1-12(9-15(14)32-20(23)24)17(29)26-13-2-4-16(28)27(18(13)30)10-11-5-7-25-8-6-11/h1,3,5-7,9,13,19-20,25H,2,4,8,10H2,(H,26,29)/t13-/m0/s1
InChIKeyOKWUCUWXMYMPKN-ZDUSSCGKSA-N
MW457.38 g/mol
LogP2.18
Rot. Bonds8

About 3,4-bis(difluoromethoxy)-N-[(3S)-1-(1,2-dihydropyridin-4-ylmethyl)-2,6-dioxopiperidin-3-yl]benzamide

3,4-bis(difluoromethoxy)-N-[(3S)-1-(1,2-dihydropyridin-4-ylmethyl)-2,6-dioxopiperidin-3-yl]benzamide (PubChem CID 142869389) has the molecular formula C20H19F4N3O5 and a molecular weight of 457.38 g/mol. Its IUPAC name is 3,4-bis(difluoromethoxy)-N-[(3S)-1-(1,2-dihydropyridin-4-ylmethyl)-2,6-dioxopiperidin-3-yl]benzamide.

Molecular Properties

Compound Name3,4-bis(difluoromethoxy)-N-[(3S)-1-(1,2-dihydropyridin-4-ylmethyl)-2,6-dioxopiperidin-3-yl]benzamide
PubChem CID142869389
Molecular FormulaC20H19F4N3O5
Molecular Weight457.38 g/mol
Exact Mass457.13
IUPAC Name3,4-bis(difluoromethoxy)-N-[(3S)-1-(1,2-dihydropyridin-4-ylmethyl)-2,6-dioxopiperidin-3-yl]benzamide
SMILESO=C(N[C@H]1CCC(=O)N(CC2=CCNC=C2)C1=O)c1ccc(OC(F)F)c(OC(F)F)c1
InChIInChI=1S/C20H19F4N3O5/c21-19(22)31-14-3-1-12(9-15(14)32-20(23)24)17(29)26-13-2-4-16(28)27(18(13)30)10-11-5-7-25-8-6-11/h1,3,5-7,9,13,19-20,25H,2,4,8,10H2,(H,26,29)/t13-/m0/s1
InChIKeyOKWUCUWXMYMPKN-ZDUSSCGKSA-N
XLogP2.18
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(difluoromethoxy)-N-[(3S)-1-(1,2-dihydropyridin-4-ylmethyl)-2,6-dioxopiperidin-3-yl]benzamide?
The IUPAC name of 3,4-bis(difluoromethoxy)-N-[(3S)-1-(1,2-dihydropyridin-4-ylmethyl)-2,6-dioxopiperidin-3-yl]benzamide (CID 142869389) is 3,4-bis(difluoromethoxy)-N-[(3S)-1-(1,2-dihydropyridin-4-ylmethyl)-2,6-dioxopiperidin-3-yl]benzamide.
What is the SMILES notation for 3,4-bis(difluoromethoxy)-N-[(3S)-1-(1,2-dihydropyridin-4-ylmethyl)-2,6-dioxopiperidin-3-yl]benzamide?
The canonical SMILES for 3,4-bis(difluoromethoxy)-N-[(3S)-1-(1,2-dihydropyridin-4-ylmethyl)-2,6-dioxopiperidin-3-yl]benzamide is O=C(N[C@H]1CCC(=O)N(CC2=CCNC=C2)C1=O)c1ccc(OC(F)F)c(OC(F)F)c1.
What is the InChIKey of 3,4-bis(difluoromethoxy)-N-[(3S)-1-(1,2-dihydropyridin-4-ylmethyl)-2,6-dioxopiperidin-3-yl]benzamide?
The InChIKey is OKWUCUWXMYMPKN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19F4N3O5/c21-19(22)31-14-3-1-12(9-15(14)32-20(23)24)17(29)26-13-2-4-16(28)27(18(13)30)10-11-5-7-25-8-6-11/h1,3,5-7,9,13,19-20,25H,2,4,8,10H2,(H,26,29)/t13-/m0/s1.
What are the key properties of 3,4-bis(difluoromethoxy)-N-[(3S)-1-(1,2-dihydropyridin-4-ylmethyl)-2,6-dioxopiperidin-3-yl]benzamide?
3,4-bis(difluoromethoxy)-N-[(3S)-1-(1,2-dihydropyridin-4-ylmethyl)-2,6-dioxopiperidin-3-yl]benzamide has a molecular weight of 457.38 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(difluoromethoxy)-N-[(3S)-1-(1,2-dihydropyridin-4-ylmethyl)-2,6-dioxopiperidin-3-yl]benzamide is sourced from PubChem (CID 142869389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).