N-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide

C30H31F3N2O2 — CID 76607531

IUPACN-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(OCC2CCCN3CCCCC23)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H31F3N2O2/c31-30(32,33)25-12-10-22(11-13-25)21-6-8-23(9-7-21)29(36)34-26-14-16-27(17-15-26)37-20-24-4-3-19-35-18-2-1-5-28(24)35/h6-17,24,28H,1-5,18-20H2,(H,34,36)
InChIKeyDLHCVWDQTBOXEV-UHFFFAOYSA-N
MW508.58 g/mol
LogP7.27
Rot. Bonds6

About N-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide

N-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 76607531) has the molecular formula C30H31F3N2O2 and a molecular weight of 508.58 g/mol. Its IUPAC name is N-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID76607531
Molecular FormulaC30H31F3N2O2
Molecular Weight508.58 g/mol
Exact Mass508.23
IUPAC NameN-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(OCC2CCCN3CCCCC23)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H31F3N2O2/c31-30(32,33)25-12-10-22(11-13-25)21-6-8-23(9-7-21)29(36)34-26-14-16-27(17-15-26)37-20-24-4-3-19-35-18-2-1-5-28(24)35/h6-17,24,28H,1-5,18-20H2,(H,34,36)
InChIKeyDLHCVWDQTBOXEV-UHFFFAOYSA-N
XLogP7.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 4-[(4-methylbenzoyl)amino]benzoate
CID 23889763
N-[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-4-phenylbenzamide
CID 71755117
N-[4-[[(1R)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]phenyl]-4-(cyclohexylmethyl)piperazine-1-carboxamide
CID 143182217
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 4-[(4-nitrobenzoyl)amino]benzoate;hydrochloride
CID 45480724
4-(oxolan-2-ylmethoxy)-N-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 16580872
N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-phenylbenzamide
CID 9294955
4-[[4-(cyclopropylmethoxy)benzoyl]amino]benzamide
CID 60571619
4-[[(2S)-oxolan-2-yl]methoxy]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 7987635
N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 41089324
4-(oxolan-2-ylmethoxy)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 4795558
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-benzamidoacetate
CID 673400
N-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclohexylmethoxy)benzamide
CID 59558048

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 76607531) is N-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccc(OCC2CCCN3CCCCC23)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is DLHCVWDQTBOXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O2/c31-30(32,33)25-12-10-22(11-13-25)21-6-8-23(9-7-21)29(36)34-26-14-16-27(17-15-26)37-20-24-4-3-19-35-18-2-1-5-28(24)35/h6-17,24,28H,1-5,18-20H2,(H,34,36).
What are the key properties of N-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 508.58 g/mol, XLogP of 7.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 76607531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).