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

C25H29F3N2O3 — CID 143454367

IUPAC5-hydroxy-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]pentanamide
SMILESO=C(CCCCO)NCC1CCC2C(O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C25H29F3N2O3/c26-25(27,28)17-9-12-21-20(14-17)24-19(23(30-21)16-6-2-1-3-7-16)11-10-18(33-24)15-29-22(32)8-4-5-13-31/h1-3,6-7,9,12,14,18-19,23-24,30-31H,4-5,8,10-11,13,15H2,(H,29,32)/t18?,19?,23-,24?/m0/s1
InChIKeyKXSGPGFWLWQZOE-NFFPBDNPSA-N
MW462.51 g/mol
LogP4.99
Rot. Bonds7

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

5-hydroxy-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]pentanamide (PubChem CID 143454367) has the molecular formula C25H29F3N2O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is 5-hydroxy-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]pentanamide.

Molecular Properties

Compound Name5-hydroxy-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]pentanamide
PubChem CID143454367
Molecular FormulaC25H29F3N2O3
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC Name5-hydroxy-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]pentanamide
SMILESO=C(CCCCO)NCC1CCC2C(O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C25H29F3N2O3/c26-25(27,28)17-9-12-21-20(14-17)24-19(23(30-21)16-6-2-1-3-7-16)11-10-18(33-24)15-29-22(32)8-4-5-13-31/h1-3,6-7,9,12,14,18-19,23-24,30-31H,4-5,8,10-11,13,15H2,(H,29,32)/t18?,19?,23-,24?/m0/s1
InChIKeyKXSGPGFWLWQZOE-NFFPBDNPSA-N
XLogP4.99
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]pentanamide?
The IUPAC name of 5-hydroxy-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]pentanamide (CID 143454367) is 5-hydroxy-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]pentanamide.
What is the SMILES notation for 5-hydroxy-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]pentanamide?
The canonical SMILES for 5-hydroxy-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]pentanamide is O=C(CCCCO)NCC1CCC2C(O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.
What is the InChIKey of 5-hydroxy-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]pentanamide?
The InChIKey is KXSGPGFWLWQZOE-NFFPBDNPSA-N. The full InChI is InChI=1S/C25H29F3N2O3/c26-25(27,28)17-9-12-21-20(14-17)24-19(23(30-21)16-6-2-1-3-7-16)11-10-18(33-24)15-29-22(32)8-4-5-13-31/h1-3,6-7,9,12,14,18-19,23-24,30-31H,4-5,8,10-11,13,15H2,(H,29,32)/t18?,19?,23-,24?/m0/s1.
What are the key properties of 5-hydroxy-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]pentanamide?
5-hydroxy-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]pentanamide has a molecular weight of 462.51 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]pentanamide is sourced from PubChem (CID 143454367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).