3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine-1-carboxamide

C25H33F2N3O2 — CID 90932657

IUPAC3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine-1-carboxamide
SMILESCNC(=O)C(NC(=O)C1=NC(c2ccc(F)c(F)c2)=CC2CCCCCCC12)C(C)(C)C
InChIInChI=1S/C25H33F2N3O2/c1-25(2,3)22(24(32)28-4)30-23(31)21-17-10-8-6-5-7-9-15(17)14-20(29-21)16-11-12-18(26)19(27)13-16/h11-15,17,22H,5-10H2,1-4H3,(H,28,32)(H,30,31)
InChIKeyXJZAYLSDYAJOEW-UHFFFAOYSA-N
MW445.55 g/mol
LogP4.62
Rot. Bonds4

About 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine-1-carboxamide

3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine-1-carboxamide (PubChem CID 90932657) has the molecular formula C25H33F2N3O2 and a molecular weight of 445.55 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine-1-carboxamide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine-1-carboxamide
PubChem CID90932657
Molecular FormulaC25H33F2N3O2
Molecular Weight445.55 g/mol
Exact Mass445.25
IUPAC Name3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine-1-carboxamide
SMILESCNC(=O)C(NC(=O)C1=NC(c2ccc(F)c(F)c2)=CC2CCCCCCC12)C(C)(C)C
InChIInChI=1S/C25H33F2N3O2/c1-25(2,3)22(24(32)28-4)30-23(31)21-17-10-8-6-5-7-9-15(17)14-20(29-21)16-11-12-18(26)19(27)13-16/h11-15,17,22H,5-10H2,1-4H3,(H,28,32)(H,30,31)
InChIKeyXJZAYLSDYAJOEW-UHFFFAOYSA-N
XLogP4.62
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.62
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-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine-1-carboxamide?
The IUPAC name of 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine-1-carboxamide (CID 90932657) is 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine-1-carboxamide.
What is the SMILES notation for 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine-1-carboxamide?
The canonical SMILES for 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine-1-carboxamide is CNC(=O)C(NC(=O)C1=NC(c2ccc(F)c(F)c2)=CC2CCCCCCC12)C(C)(C)C.
What is the InChIKey of 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine-1-carboxamide?
The InChIKey is XJZAYLSDYAJOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N3O2/c1-25(2,3)22(24(32)28-4)30-23(31)21-17-10-8-6-5-7-9-15(17)14-20(29-21)16-11-12-18(26)19(27)13-16/h11-15,17,22H,5-10H2,1-4H3,(H,28,32)(H,30,31).
What are the key properties of 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine-1-carboxamide?
3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine-1-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine-1-carboxamide is sourced from PubChem (CID 90932657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).