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

C24H29F3N4O2 — CID 11989793

IUPAC1-[2-(dimethylamino)ethyl]-3-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]urea
SMILESCN(C)CCNC(=O)NC1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1
InChIInChI=1S/C24H29F3N4O2/c1-31(2)11-10-28-23(32)29-17-13-19-21(15-6-4-3-5-7-15)30-20-9-8-16(24(25,26)27)12-18(20)22(19)33-14-17/h3-9,12,17,19,21-22,30H,10-11,13-14H2,1-2H3,(H2,28,29,32)
InChIKeyQBEDZOUXYLCUNR-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.18
Rot. Bonds5

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

1-[2-(dimethylamino)ethyl]-3-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]urea (PubChem CID 11989793) has the molecular formula C24H29F3N4O2 and a molecular weight of 462.52 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]urea
PubChem CID11989793
Molecular FormulaC24H29F3N4O2
Molecular Weight462.52 g/mol
Exact Mass462.22
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]urea
SMILESCN(C)CCNC(=O)NC1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1
InChIInChI=1S/C24H29F3N4O2/c1-31(2)11-10-28-23(32)29-17-13-19-21(15-6-4-3-5-7-15)30-20-9-8-16(24(25,26)27)12-18(20)22(19)33-14-17/h3-9,12,17,19,21-22,30H,10-11,13-14H2,1-2H3,(H2,28,29,32)
InChIKeyQBEDZOUXYLCUNR-UHFFFAOYSA-N
XLogP4.18
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]urea (CID 11989793) is 1-[2-(dimethylamino)ethyl]-3-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]urea is CN(C)CCNC(=O)NC1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]urea?
The InChIKey is QBEDZOUXYLCUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O2/c1-31(2)11-10-28-23(32)29-17-13-19-21(15-6-4-3-5-7-15)30-20-9-8-16(24(25,26)27)12-18(20)22(19)33-14-17/h3-9,12,17,19,21-22,30H,10-11,13-14H2,1-2H3,(H2,28,29,32).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]urea?
1-[2-(dimethylamino)ethyl]-3-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]urea has a molecular weight of 462.52 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]urea is sourced from PubChem (CID 11989793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).