N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2,4-difluorobenzamide

C23H24F2N2O2 — CID 58707971

IUPACN-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2,4-difluorobenzamide
SMILESO=C(Nc1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)cc1)c1ccc(F)cc1F
InChIInChI=1S/C23H24F2N2O2/c24-17-9-12-19(20(25)14-17)22(28)26-18-10-7-16(8-11-18)23(29)27-13-3-5-15-4-1-2-6-21(15)27/h7-12,14-15,21H,1-6,13H2,(H,26,28)/t15-,21-/m0/s1
InChIKeyPCLUOMHBPSRDTI-BTYIYWSLSA-N
MW398.45 g/mol
LogP5.01
Rot. Bonds3

About N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2,4-difluorobenzamide

N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2,4-difluorobenzamide (PubChem CID 58707971) has the molecular formula C23H24F2N2O2 and a molecular weight of 398.45 g/mol. Its IUPAC name is N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2,4-difluorobenzamide
PubChem CID58707971
Molecular FormulaC23H24F2N2O2
Molecular Weight398.45 g/mol
Exact Mass398.18
IUPAC NameN-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2,4-difluorobenzamide
SMILESO=C(Nc1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)cc1)c1ccc(F)cc1F
InChIInChI=1S/C23H24F2N2O2/c24-17-9-12-19(20(25)14-17)22(28)26-18-10-7-16(8-11-18)23(29)27-13-3-5-15-4-1-2-6-21(15)27/h7-12,14-15,21H,1-6,13H2,(H,26,28)/t15-,21-/m0/s1
InChIKeyPCLUOMHBPSRDTI-BTYIYWSLSA-N
XLogP5.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.45
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2,4-difluorobenzamide with MolForge

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Related Compounds

N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-chloro-4-fluorobenzamide
CID 58707958
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-(4-fluorophenyl)acetamide
CID 58707786
N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-4-fluoro-6-methyl-5,6-dihydronaphthalene-1-carboxamide
CID 142924968
N-[4-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-fluorobenzamide
CID 142925292
(2-cyclopropylpyrrolidin-1-yl)-(4-fluorophenyl)methanone
CID 110871773
N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]pyridine-2-carboxamide
CID 142925398
N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-methylsulfonylbenzamide
CID 11553986
N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-sulfamoylbenzamide
CID 11539479
N-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-pyridinyl]-4-fluorobenzamide
CID 58707812
(2-cyclopentylpyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone
CID 107027342
(2,4-difluorophenyl)-(2-piperidin-3-ylpyrrolidin-1-yl)methanone
CID 60978149
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methoxyphenyl]-4-fluorobenzamide
CID 58707588

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2,4-difluorobenzamide?
The IUPAC name of N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2,4-difluorobenzamide (CID 58707971) is N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2,4-difluorobenzamide is O=C(Nc1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)cc1)c1ccc(F)cc1F.
What is the InChIKey of N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2,4-difluorobenzamide?
The InChIKey is PCLUOMHBPSRDTI-BTYIYWSLSA-N. The full InChI is InChI=1S/C23H24F2N2O2/c24-17-9-12-19(20(25)14-17)22(28)26-18-10-7-16(8-11-18)23(29)27-13-3-5-15-4-1-2-6-21(15)27/h7-12,14-15,21H,1-6,13H2,(H,26,28)/t15-,21-/m0/s1.
What are the key properties of N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2,4-difluorobenzamide?
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2,4-difluorobenzamide has a molecular weight of 398.45 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2,4-difluorobenzamide is sourced from PubChem (CID 58707971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).