1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea

C27H34F3N5O2 — CID 59777707

IUPAC1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea
SMILESO=C(NCCN1CCNCC1)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C27H34F3N5O2/c28-27(29,30)19-6-9-23-22(16-19)25-21(24(34-23)18-4-2-1-3-5-18)8-7-20(37-25)17-33-26(36)32-12-15-35-13-10-31-11-14-35/h1-6,9,16,20-21,24-25,31,34H,7-8,10-15,17H2,(H2,32,33,36)/t20-,21+,24+,25+/m1/s1
InChIKeyAZGVLVFIJMFFNN-QKYMMTCKSA-N
MW517.60 g/mol
LogP3.91
Rot. Bonds6

About 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea

1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea (PubChem CID 59777707) has the molecular formula C27H34F3N5O2 and a molecular weight of 517.60 g/mol. Its IUPAC name is 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea
PubChem CID59777707
Molecular FormulaC27H34F3N5O2
Molecular Weight517.60 g/mol
Exact Mass517.27
IUPAC Name1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea
SMILESO=C(NCCN1CCNCC1)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C27H34F3N5O2/c28-27(29,30)19-6-9-23-22(16-19)25-21(24(34-23)18-4-2-1-3-5-18)8-7-20(37-25)17-33-26(36)32-12-15-35-13-10-31-11-14-35/h1-6,9,16,20-21,24-25,31,34H,7-8,10-15,17H2,(H2,32,33,36)/t20-,21+,24+,25+/m1/s1
InChIKeyAZGVLVFIJMFFNN-QKYMMTCKSA-N
XLogP3.91
TPSA77.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea?
The IUPAC name of 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea (CID 59777707) is 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea.
What is the SMILES notation for 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea?
The canonical SMILES for 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea is O=C(NCCN1CCNCC1)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.
What is the InChIKey of 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea?
The InChIKey is AZGVLVFIJMFFNN-QKYMMTCKSA-N. The full InChI is InChI=1S/C27H34F3N5O2/c28-27(29,30)19-6-9-23-22(16-19)25-21(24(34-23)18-4-2-1-3-5-18)8-7-20(37-25)17-33-26(36)32-12-15-35-13-10-31-11-14-35/h1-6,9,16,20-21,24-25,31,34H,7-8,10-15,17H2,(H2,32,33,36)/t20-,21+,24+,25+/m1/s1.
What are the key properties of 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea?
1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea has a molecular weight of 517.60 g/mol, XLogP of 3.91, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea is sourced from PubChem (CID 59777707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).