N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperazin-1-ylacetamide

C26H33F3N4O2 — CID 70800795

IUPACN-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperazin-1-ylacetamide
SMILESO=C(CN1CCNCC1)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2C1C=CC=CC1
InChIInChI=1S/C26H33F3N4O2/c27-26(28,29)18-6-9-22-21(14-18)25-20(24(32-22)17-4-2-1-3-5-17)8-7-19(35-25)15-31-23(34)16-33-12-10-30-11-13-33/h1-4,6,9,14,17,19-20,24-25,30,32H,5,7-8,10-13,15-16H2,(H,31,34)/t17?,19-,20+,24+,25+/m1/s1
InChIKeyUHQYHQNUTUBQJU-IDATXIPASA-N
MW490.57 g/mol
LogP3.49
Rot. Bonds5

About N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperazin-1-ylacetamide

N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperazin-1-ylacetamide (PubChem CID 70800795) has the molecular formula C26H33F3N4O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperazin-1-ylacetamide.

Molecular Properties

Compound NameN-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperazin-1-ylacetamide
PubChem CID70800795
Molecular FormulaC26H33F3N4O2
Molecular Weight490.57 g/mol
Exact Mass490.26
IUPAC NameN-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperazin-1-ylacetamide
SMILESO=C(CN1CCNCC1)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2C1C=CC=CC1
InChIInChI=1S/C26H33F3N4O2/c27-26(28,29)18-6-9-22-21(14-18)25-20(24(32-22)17-4-2-1-3-5-17)8-7-19(35-25)15-31-23(34)16-33-12-10-30-11-13-33/h1-4,6,9,14,17,19-20,24-25,30,32H,5,7-8,10-13,15-16H2,(H,31,34)/t17?,19-,20+,24+,25+/m1/s1
InChIKeyUHQYHQNUTUBQJU-IDATXIPASA-N
XLogP3.49
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperazin-1-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperazin-1-ylacetamide?
The IUPAC name of N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperazin-1-ylacetamide (CID 70800795) is N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperazin-1-ylacetamide.
What is the SMILES notation for N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperazin-1-ylacetamide?
The canonical SMILES for N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperazin-1-ylacetamide is O=C(CN1CCNCC1)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2C1C=CC=CC1.
What is the InChIKey of N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperazin-1-ylacetamide?
The InChIKey is UHQYHQNUTUBQJU-IDATXIPASA-N. The full InChI is InChI=1S/C26H33F3N4O2/c27-26(28,29)18-6-9-22-21(14-18)25-20(24(32-22)17-4-2-1-3-5-17)8-7-19(35-25)15-31-23(34)16-33-12-10-30-11-13-33/h1-4,6,9,14,17,19-20,24-25,30,32H,5,7-8,10-13,15-16H2,(H,31,34)/t17?,19-,20+,24+,25+/m1/s1.
What are the key properties of N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperazin-1-ylacetamide?
N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperazin-1-ylacetamide has a molecular weight of 490.57 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperazin-1-ylacetamide is sourced from PubChem (CID 70800795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).