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]-1-[2-(dimethylamino)ethyl]-1-methylurea

C26H33F3N4O2 — CID 59777935

IUPAC3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(dimethylamino)ethyl]-1-methylurea
SMILESCN(C)CCN(C)C(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C26H33F3N4O2/c1-32(2)13-14-33(3)25(34)30-16-19-10-11-20-23(17-7-5-4-6-8-17)31-22-12-9-18(26(27,28)29)15-21(22)24(20)35-19/h4-9,12,15,19-20,23-24,31H,10-11,13-14,16H2,1-3H3,(H,30,34)/t19-,20+,23+,24+/m1/s1
InChIKeyFRVUWIVLQZKOPF-SHBJFUFKSA-N
MW490.57 g/mol
LogP4.91
Rot. Bonds6

About 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]-1-[2-(dimethylamino)ethyl]-1-methylurea

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]-1-[2-(dimethylamino)ethyl]-1-methylurea (PubChem CID 59777935) has the molecular formula C26H33F3N4O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is 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]-1-[2-(dimethylamino)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(dimethylamino)ethyl]-1-methylurea
PubChem CID59777935
Molecular FormulaC26H33F3N4O2
Molecular Weight490.57 g/mol
Exact Mass490.26
IUPAC Name3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(dimethylamino)ethyl]-1-methylurea
SMILESCN(C)CCN(C)C(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C26H33F3N4O2/c1-32(2)13-14-33(3)25(34)30-16-19-10-11-20-23(17-7-5-4-6-8-17)31-22-12-9-18(26(27,28)29)15-21(22)24(20)35-19/h4-9,12,15,19-20,23-24,31H,10-11,13-14,16H2,1-3H3,(H,30,34)/t19-,20+,23+,24+/m1/s1
InChIKeyFRVUWIVLQZKOPF-SHBJFUFKSA-N
XLogP4.91
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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]-1-[2-(dimethylamino)ethyl]-1-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-1-[2-(dimethylamino)ethyl]-1-methylurea?
The IUPAC name of 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]-1-[2-(dimethylamino)ethyl]-1-methylurea (CID 59777935) is 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]-1-[2-(dimethylamino)ethyl]-1-methylurea.
What is the SMILES notation for 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]-1-[2-(dimethylamino)ethyl]-1-methylurea?
The canonical SMILES for 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]-1-[2-(dimethylamino)ethyl]-1-methylurea is CN(C)CCN(C)C(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.
What is the InChIKey of 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]-1-[2-(dimethylamino)ethyl]-1-methylurea?
The InChIKey is FRVUWIVLQZKOPF-SHBJFUFKSA-N. The full InChI is InChI=1S/C26H33F3N4O2/c1-32(2)13-14-33(3)25(34)30-16-19-10-11-20-23(17-7-5-4-6-8-17)31-22-12-9-18(26(27,28)29)15-21(22)24(20)35-19/h4-9,12,15,19-20,23-24,31H,10-11,13-14,16H2,1-3H3,(H,30,34)/t19-,20+,23+,24+/m1/s1.
What are the key properties of 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]-1-[2-(dimethylamino)ethyl]-1-methylurea?
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]-1-[2-(dimethylamino)ethyl]-1-methylurea has a molecular weight of 490.57 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-1-[2-(dimethylamino)ethyl]-1-methylurea is sourced from PubChem (CID 59777935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).