(4aS,5S)-N-benzyl-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide

C22H23F3N2O — CID 99732433

IUPAC(4aS,5S)-N-benzyl-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCCC[C@@H]12
InChIInChI=1S/C22H23F3N2O/c23-22(24,25)17-9-10-19-16(12-17)13-18(20-8-4-5-11-27(19)20)21(28)26-14-15-6-2-1-3-7-15/h1-3,6-7,9-10,12,18,20H,4-5,8,11,13-14H2,(H,26,28)/t18-,20-/m0/s1
InChIKeyVCQUXJSHRXOCGJ-ICSRJNTNSA-N
MW388.43 g/mol
LogP4.55
Rot. Bonds3

About (4aS,5S)-N-benzyl-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide

(4aS,5S)-N-benzyl-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide (PubChem CID 99732433) has the molecular formula C22H23F3N2O and a molecular weight of 388.43 g/mol. Its IUPAC name is (4aS,5S)-N-benzyl-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide.

Molecular Properties

Compound Name(4aS,5S)-N-benzyl-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
PubChem CID99732433
Molecular FormulaC22H23F3N2O
Molecular Weight388.43 g/mol
Exact Mass388.18
IUPAC Name(4aS,5S)-N-benzyl-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCCC[C@@H]12
InChIInChI=1S/C22H23F3N2O/c23-22(24,25)17-9-10-19-16(12-17)13-18(20-8-4-5-11-27(19)20)21(28)26-14-15-6-2-1-3-7-15/h1-3,6-7,9-10,12,18,20H,4-5,8,11,13-14H2,(H,26,28)/t18-,20-/m0/s1
InChIKeyVCQUXJSHRXOCGJ-ICSRJNTNSA-N
XLogP4.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4aR,5R)-N-[(4-fluorophenyl)methyl]-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728632
(4aR,5S)-N-(3-methoxypropyl)-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 93123463
N-benzyl-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801117
N-[2-(4-methoxyphenyl)ethyl]-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 42801169
(4aR,5R)-3-phenyl-N-(pyridin-3-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728642
N-[(3-fluorophenyl)methyl]-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801213
3-benzyl-N-(2-piperidin-1-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803695
(4aS,5S)-3-benzyl-N-cyclohexyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624140
(4aR,5S)-3-(2-phenylethyl)-N-(2-piperidin-1-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123659
(4aS,5R)-3-benzyl-N-prop-2-enyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119732
3-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801190
(4aS,5S)-3-(2-chlorophenyl)-N-(cyclopropylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98623541

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-N-benzyl-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide?
The IUPAC name of (4aS,5S)-N-benzyl-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide (CID 99732433) is (4aS,5S)-N-benzyl-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide.
What is the SMILES notation for (4aS,5S)-N-benzyl-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide?
The canonical SMILES for (4aS,5S)-N-benzyl-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide is O=C(NCc1ccccc1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCCC[C@@H]12.
What is the InChIKey of (4aS,5S)-N-benzyl-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide?
The InChIKey is VCQUXJSHRXOCGJ-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H23F3N2O/c23-22(24,25)17-9-10-19-16(12-17)13-18(20-8-4-5-11-27(19)20)21(28)26-14-15-6-2-1-3-7-15/h1-3,6-7,9-10,12,18,20H,4-5,8,11,13-14H2,(H,26,28)/t18-,20-/m0/s1.
What are the key properties of (4aS,5S)-N-benzyl-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide?
(4aS,5S)-N-benzyl-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-N-benzyl-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide is sourced from PubChem (CID 99732433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).