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

C27H29F3N4O2 — CID 59777864

IUPACN-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]ethyl]acetamide
SMILESCC(=O)NCCc1cncn1C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C27H29F3N4O2/c1-17(35)32-12-11-20-14-31-16-34(20)15-21-8-9-22-25(18-5-3-2-4-6-18)33-24-10-7-19(27(28,29)30)13-23(24)26(22)36-21/h2-7,10,13-14,16,21-22,25-26,33H,8-9,11-12,15H2,1H3,(H,32,35)/t21-,22+,25+,26+/m1/s1
InChIKeyRNIFLWDFYPLNQI-HRHCJDDBSA-N
MW498.55 g/mol
LogP5.28
Rot. Bonds6

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

N-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]ethyl]acetamide (PubChem CID 59777864) has the molecular formula C27H29F3N4O2 and a molecular weight of 498.55 g/mol. Its IUPAC name is N-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]ethyl]acetamide
PubChem CID59777864
Molecular FormulaC27H29F3N4O2
Molecular Weight498.55 g/mol
Exact Mass498.22
IUPAC NameN-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]ethyl]acetamide
SMILESCC(=O)NCCc1cncn1C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C27H29F3N4O2/c1-17(35)32-12-11-20-14-31-16-34(20)15-21-8-9-22-25(18-5-3-2-4-6-18)33-24-10-7-19(27(28,29)30)13-23(24)26(22)36-21/h2-7,10,13-14,16,21-22,25-26,33H,8-9,11-12,15H2,1H3,(H,32,35)/t21-,22+,25+,26+/m1/s1
InChIKeyRNIFLWDFYPLNQI-HRHCJDDBSA-N
XLogP5.28
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]ethyl]acetamide?
The IUPAC name of N-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]ethyl]acetamide (CID 59777864) is N-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]ethyl]acetamide is CC(=O)NCCc1cncn1C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.
What is the InChIKey of N-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]ethyl]acetamide?
The InChIKey is RNIFLWDFYPLNQI-HRHCJDDBSA-N. The full InChI is InChI=1S/C27H29F3N4O2/c1-17(35)32-12-11-20-14-31-16-34(20)15-21-8-9-22-25(18-5-3-2-4-6-18)33-24-10-7-19(27(28,29)30)13-23(24)26(22)36-21/h2-7,10,13-14,16,21-22,25-26,33H,8-9,11-12,15H2,1H3,(H,32,35)/t21-,22+,25+,26+/m1/s1.
What are the key properties of N-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]ethyl]acetamide?
N-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]ethyl]acetamide has a molecular weight of 498.55 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]ethyl]acetamide is sourced from PubChem (CID 59777864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).