(4aS,8aR)-6-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid

C17H19F3N2O3 — CID 56901863

IUPAC(4aS,8aR)-6-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CC[C@H]2NCCC[C@]2(C(=O)O)C1
InChIInChI=1S/C17H19F3N2O3/c18-17(19,20)12-4-2-11(3-5-12)14(23)22-9-6-13-16(10-22,15(24)25)7-1-8-21-13/h2-5,13,21H,1,6-10H2,(H,24,25)/t13-,16+/m1/s1
InChIKeyVQWYCJNNOVJALI-CJNGLKHVSA-N
MW356.34 g/mol
LogP2.37
Rot. Bonds2

About (4aS,8aR)-6-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid

(4aS,8aR)-6-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (PubChem CID 56901863) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is (4aS,8aR)-6-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aR)-6-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
PubChem CID56901863
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Name(4aS,8aR)-6-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CC[C@H]2NCCC[C@]2(C(=O)O)C1
InChIInChI=1S/C17H19F3N2O3/c18-17(19,20)12-4-2-11(3-5-12)14(23)22-9-6-13-16(10-22,15(24)25)7-1-8-21-13/h2-5,13,21H,1,6-10H2,(H,24,25)/t13-,16+/m1/s1
InChIKeyVQWYCJNNOVJALI-CJNGLKHVSA-N
XLogP2.37
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aS,8aR)-6-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid with MolForge

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Related Compounds

2-[(3R,4S)-3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
CID 28959732
2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
CID 28959795
(3r)-1-{2-[(4-Fluorobenzoyl)amino]ethyl}piperidine-3-carboxylic acid
CID 69451512
(3S,9aR)-3-[(1S)-1-methylpropyl]-8-[4-(trifluoromethyl)benzoyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione
CID 56852136
(3R,9aR)-3-isobutyl-8-[4-(trifluoromethyl)benzoyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione
CID 56852845
(3S,9aR)-3-propyl-8-[4-(trifluoromethyl)benzoyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione
CID 56858902
(3S,9aR)-3-(4-aminobutyl)-8-[4-(trifluoromethyl)benzoyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione
CID 56859347
(3R,9aR)-3-isopropyl-8-[4-(trifluoromethyl)benzoyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione
CID 56859792
(4aS*,8aR*)-6-[3-(2,4-difluorophenyl)propanoyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56899768
(3R)-3-(3-methylbut-2-enyl)-1-[[4-(methylcarbamoyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 97119740
(4aR*,8aS*)-6-[4-(trifluoromethyl)benzoyl]decahydro-1,6-naphthyridine
CID 118759364
(7S,9aR)-7-(2-methylpropyl)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126460134

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aR)-6-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (CID 56901863) is (4aS,8aR)-6-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aR)-6-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aR)-6-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is O=C(c1ccc(C(F)(F)F)cc1)N1CC[C@H]2NCCC[C@]2(C(=O)O)C1.
What is the InChIKey of (4aS,8aR)-6-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The InChIKey is VQWYCJNNOVJALI-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c18-17(19,20)12-4-2-11(3-5-12)14(23)22-9-6-13-16(10-22,15(24)25)7-1-8-21-13/h2-5,13,21H,1,6-10H2,(H,24,25)/t13-,16+/m1/s1.
What are the key properties of (4aS,8aR)-6-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
(4aS,8aR)-6-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid has a molecular weight of 356.34 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 56901863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).