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

C25H30F4N4O2 — CID 59777985

IUPAC1-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea
SMILESCN(C)CCNC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(F)cc1
InChIInChI=1S/C25H30F4N4O2/c1-33(2)12-11-30-24(34)31-14-18-8-9-19-22(15-3-6-17(26)7-4-15)32-21-10-5-16(25(27,28)29)13-20(21)23(19)35-18/h3-7,10,13,18-19,22-23,32H,8-9,11-12,14H2,1-2H3,(H2,30,31,34)/t18-,19+,22+,23+/m1/s1
InChIKeyFJZUQLUZQGPBDL-FUKQBSRTSA-N
MW494.53 g/mol
LogP4.71
Rot. Bonds6

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

1-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea (PubChem CID 59777985) has the molecular formula C25H30F4N4O2 and a molecular weight of 494.53 g/mol. Its IUPAC name is 1-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea.

Molecular Properties

Compound Name1-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea
PubChem CID59777985
Molecular FormulaC25H30F4N4O2
Molecular Weight494.53 g/mol
Exact Mass494.23
IUPAC Name1-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea
SMILESCN(C)CCNC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(F)cc1
InChIInChI=1S/C25H30F4N4O2/c1-33(2)12-11-30-24(34)31-14-18-8-9-19-22(15-3-6-17(26)7-4-15)32-21-10-5-16(25(27,28)29)13-20(21)23(19)35-18/h3-7,10,13,18-19,22-23,32H,8-9,11-12,14H2,1-2H3,(H2,30,31,34)/t18-,19+,22+,23+/m1/s1
InChIKeyFJZUQLUZQGPBDL-FUKQBSRTSA-N
XLogP4.71
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea?
The IUPAC name of 1-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea (CID 59777985) is 1-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea.
What is the SMILES notation for 1-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea?
The canonical SMILES for 1-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea is CN(C)CCNC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(F)cc1.
What is the InChIKey of 1-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea?
The InChIKey is FJZUQLUZQGPBDL-FUKQBSRTSA-N. The full InChI is InChI=1S/C25H30F4N4O2/c1-33(2)12-11-30-24(34)31-14-18-8-9-19-22(15-3-6-17(26)7-4-15)32-21-10-5-16(25(27,28)29)13-20(21)23(19)35-18/h3-7,10,13,18-19,22-23,32H,8-9,11-12,14H2,1-2H3,(H2,30,31,34)/t18-,19+,22+,23+/m1/s1.
What are the key properties of 1-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea?
1-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea has a molecular weight of 494.53 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 59777985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).