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

C23H24ClFN2O2 — CID 58707958

IUPACN-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-chloro-4-fluorobenzamide
SMILESO=C(Nc1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)cc1)c1ccc(F)cc1Cl
InChIInChI=1S/C23H24ClFN2O2/c24-20-14-17(25)9-12-19(20)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
InChIKeyBJULNVOASNQFLJ-BTYIYWSLSA-N
MW414.91 g/mol
LogP5.53
Rot. Bonds3

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

N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-chloro-4-fluorobenzamide (PubChem CID 58707958) has the molecular formula C23H24ClFN2O2 and a molecular weight of 414.91 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-chloro-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-chloro-4-fluorobenzamide
PubChem CID58707958
Molecular FormulaC23H24ClFN2O2
Molecular Weight414.91 g/mol
Exact Mass414.15
IUPAC NameN-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-chloro-4-fluorobenzamide
SMILESO=C(Nc1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)cc1)c1ccc(F)cc1Cl
InChIInChI=1S/C23H24ClFN2O2/c24-20-14-17(25)9-12-19(20)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
InChIKeyBJULNVOASNQFLJ-BTYIYWSLSA-N
XLogP5.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.91
LogP ≤ 55.53
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-chloro-4-fluorobenzamide 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]-2,4-difluorobenzamide
CID 58707971
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-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-fluorobenzamide
CID 142925292
N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]pyridine-2-carboxamide
CID 142925398
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
(2-cyclopropylpyrrolidin-1-yl)-(4-fluorophenyl)methanone
CID 110871773
N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-sulfamoylbenzamide
CID 11539479
N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-methylsulfonylbenzamide
CID 11553986
N-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-pyridinyl]-4-fluorobenzamide
CID 58707812
N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-chloro-3-methylcyclohexa-1,5-diene-1-carboxamide
CID 142924998
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide
CID 58708237
methyl 4-[(2-chloro-4-fluorobenzoyl)amino]benzoate
CID 6469488

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-chloro-4-fluorobenzamide?
The IUPAC name of N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-chloro-4-fluorobenzamide (CID 58707958) is N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-chloro-4-fluorobenzamide.
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-chloro-4-fluorobenzamide?
The canonical SMILES for N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-chloro-4-fluorobenzamide is O=C(Nc1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)cc1)c1ccc(F)cc1Cl.
What is the InChIKey of N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-chloro-4-fluorobenzamide?
The InChIKey is BJULNVOASNQFLJ-BTYIYWSLSA-N. The full InChI is InChI=1S/C23H24ClFN2O2/c24-20-14-17(25)9-12-19(20)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-chloro-4-fluorobenzamide?
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-chloro-4-fluorobenzamide has a molecular weight of 414.91 g/mol, XLogP of 5.53, 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-chloro-4-fluorobenzamide is sourced from PubChem (CID 58707958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).