1-[2-[(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]ethyl]-3-[2-(dimethylamino)ethyl]urea

C26H35F3N4O2 — CID 70801538

About 1-[2-[(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]ethyl]-3-[2-(dimethylamino)ethyl]urea

1-[2-[(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]ethyl]-3-[2-(dimethylamino)ethyl]urea (PubChem CID 70801538) has the molecular formula C26H35F3N4O2 and a molecular weight of 492.59 g/mol. Its IUPAC name is 1-[2-[(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]ethyl]-3-[2-(dimethylamino)ethyl]urea.

Molecular Properties

• Compound Name: 1-[2-[(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]ethyl]-3-[2-(dimethylamino)ethyl]urea
• PubChem CID: 70801538
• Molecular Formula: C26H35F3N4O2
• Molecular Weight: 492.59 g/mol
• Exact Mass: 492.27
• IUPAC Name: 1-[2-[(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]ethyl]-3-[2-(dimethylamino)ethyl]urea
• SMILES: CN(C)CCNC(=O)NCC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2C1C=CC=CC1
• InChI: InChI=1S/C26H35F3N4O2/c1-33(2)15-14-31-25(34)30-13-12-19-9-10-20-23(17-6-4-3-5-7-17)32-22-11-8-18(26(27,28)29)16-21(22)24(20)35-19/h3-6,8,11,16-17,19-20,23-24,32H,7,9-10,12-15H2,1-2H3,(H2,30,31,34)/t17?,19-,20+,23+,24+/m1/s1
• InChIKey: HYPHYFNKLVGUPK-UDVMZXGQSA-N
• XLogP: 4.72
• TPSA: 65.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.59
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(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]ethyl]-3-[2-(dimethylamino)ethyl]urea?

The IUPAC name of 1-[2-[(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]ethyl]-3-[2-(dimethylamino)ethyl]urea (CID 70801538) is 1-[2-[(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]ethyl]-3-[2-(dimethylamino)ethyl]urea.

What is the SMILES notation for 1-[2-[(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]ethyl]-3-[2-(dimethylamino)ethyl]urea?

The canonical SMILES for 1-[2-[(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]ethyl]-3-[2-(dimethylamino)ethyl]urea is CN(C)CCNC(=O)NCC[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 1-[2-[(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]ethyl]-3-[2-(dimethylamino)ethyl]urea?

The InChIKey is HYPHYFNKLVGUPK-UDVMZXGQSA-N. The full InChI is InChI=1S/C26H35F3N4O2/c1-33(2)15-14-31-25(34)30-13-12-19-9-10-20-23(17-6-4-3-5-7-17)32-22-11-8-18(26(27,28)29)16-21(22)24(20)35-19/h3-6,8,11,16-17,19-20,23-24,32H,7,9-10,12-15H2,1-2H3,(H2,30,31,34)/t17?,19-,20+,23+,24+/m1/s1.

What are the key properties of 1-[2-[(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]ethyl]-3-[2-(dimethylamino)ethyl]urea?

1-[2-[(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]ethyl]-3-[2-(dimethylamino)ethyl]urea has a molecular weight of 492.59 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(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]ethyl]-3-[2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 70801538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).