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

C29H29BrF3N3O2 — CID 143454228

IUPACN-(2-aminoethyl)-4-bromo-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]benzamide
SMILESNCCN(CC1CCC2C(O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C29H29BrF3N3O2/c30-21-9-6-19(7-10-21)28(37)36(15-14-34)17-22-11-12-23-26(18-4-2-1-3-5-18)35-25-13-8-20(29(31,32)33)16-24(25)27(23)38-22/h1-10,13,16,22-23,26-27,35H,11-12,14-15,17,34H2/t22?,23?,26-,27?/m0/s1
InChIKeyOWVONUMPMBBONK-BNVHUODSSA-N
MW588.47 g/mol
LogP6.57
Rot. Bonds6

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

N-(2-aminoethyl)-4-bromo-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]benzamide (PubChem CID 143454228) has the molecular formula C29H29BrF3N3O2 and a molecular weight of 588.47 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-bromo-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-bromo-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]benzamide
PubChem CID143454228
Molecular FormulaC29H29BrF3N3O2
Molecular Weight588.47 g/mol
Exact Mass587.14
IUPAC NameN-(2-aminoethyl)-4-bromo-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]benzamide
SMILESNCCN(CC1CCC2C(O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C29H29BrF3N3O2/c30-21-9-6-19(7-10-21)28(37)36(15-14-34)17-22-11-12-23-26(18-4-2-1-3-5-18)35-25-13-8-20(29(31,32)33)16-24(25)27(23)38-22/h1-10,13,16,22-23,26-27,35H,11-12,14-15,17,34H2/t22?,23?,26-,27?/m0/s1
InChIKeyOWVONUMPMBBONK-BNVHUODSSA-N
XLogP6.57
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.47
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-bromo-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]benzamide?
The IUPAC name of N-(2-aminoethyl)-4-bromo-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]benzamide (CID 143454228) is N-(2-aminoethyl)-4-bromo-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]benzamide.
What is the SMILES notation for N-(2-aminoethyl)-4-bromo-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]benzamide?
The canonical SMILES for N-(2-aminoethyl)-4-bromo-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]benzamide is NCCN(CC1CCC2C(O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of N-(2-aminoethyl)-4-bromo-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]benzamide?
The InChIKey is OWVONUMPMBBONK-BNVHUODSSA-N. The full InChI is InChI=1S/C29H29BrF3N3O2/c30-21-9-6-19(7-10-21)28(37)36(15-14-34)17-22-11-12-23-26(18-4-2-1-3-5-18)35-25-13-8-20(29(31,32)33)16-24(25)27(23)38-22/h1-10,13,16,22-23,26-27,35H,11-12,14-15,17,34H2/t22?,23?,26-,27?/m0/s1.
What are the key properties of N-(2-aminoethyl)-4-bromo-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]benzamide?
N-(2-aminoethyl)-4-bromo-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]benzamide has a molecular weight of 588.47 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-bromo-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]benzamide is sourced from PubChem (CID 143454228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).