N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-aminobutanamide

C24H28F3N3O2 — CID 58956744

IUPACN-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-aminobutanamide
SMILESNCCCC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C24H28F3N3O2/c25-24(26,27)16-8-11-20-19(13-16)23-18(22(30-20)15-5-2-1-3-6-15)10-9-17(32-23)14-29-21(31)7-4-12-28/h1-3,5-6,8,11,13,17-18,22-23,30H,4,7,9-10,12,14,28H2,(H,29,31)/t17-,18+,22+,23+/m1/s1
InChIKeySYZXPIGITUWCLS-PNQHUFSXSA-N
MW447.50 g/mol
LogP4.56
Rot. Bonds6

About N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-aminobutanamide

N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-aminobutanamide (PubChem CID 58956744) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-aminobutanamide.

Molecular Properties

Compound NameN-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-aminobutanamide
PubChem CID58956744
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC NameN-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-aminobutanamide
SMILESNCCCC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C24H28F3N3O2/c25-24(26,27)16-8-11-20-19(13-16)23-18(22(30-20)15-5-2-1-3-6-15)10-9-17(32-23)14-29-21(31)7-4-12-28/h1-3,5-6,8,11,13,17-18,22-23,30H,4,7,9-10,12,14,28H2,(H,29,31)/t17-,18+,22+,23+/m1/s1
InChIKeySYZXPIGITUWCLS-PNQHUFSXSA-N
XLogP4.56
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-aminobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-aminobutanamide?
The IUPAC name of N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-aminobutanamide (CID 58956744) is N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-aminobutanamide.
What is the SMILES notation for N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-aminobutanamide?
The canonical SMILES for N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-aminobutanamide is NCCCC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.
What is the InChIKey of N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-aminobutanamide?
The InChIKey is SYZXPIGITUWCLS-PNQHUFSXSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c25-24(26,27)16-8-11-20-19(13-16)23-18(22(30-20)15-5-2-1-3-6-15)10-9-17(32-23)14-29-21(31)7-4-12-28/h1-3,5-6,8,11,13,17-18,22-23,30H,4,7,9-10,12,14,28H2,(H,29,31)/t17-,18+,22+,23+/m1/s1.
What are the key properties of N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-aminobutanamide?
N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-aminobutanamide has a molecular weight of 447.50 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-aminobutanamide is sourced from PubChem (CID 58956744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).