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]-1,1-bis[2-(diethylamino)ethyl]urea

C33H48F3N5O2 — CID 59778050

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]-1,1-bis[2-(diethylamino)ethyl]urea
SMILESCCN(CC)CCN(CCN(CC)CC)C(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C33H48F3N5O2/c1-5-39(6-2)18-20-41(21-19-40(7-3)8-4)32(42)37-23-26-15-16-27-30(24-12-10-9-11-13-24)38-29-17-14-25(33(34,35)36)22-28(29)31(27)43-26/h9-14,17,22,26-27,30-31,38H,5-8,15-16,18-21,23H2,1-4H3,(H,37,42)/t26-,27+,30+,31+/m1/s1
InChIKeyNFWYNXZEJOYIQQ-CRNNPVOZSA-N
MW603.77 g/mol
LogP6.40
Rot. Bonds13

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]-1,1-bis[2-(diethylamino)ethyl]urea

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]-1,1-bis[2-(diethylamino)ethyl]urea (PubChem CID 59778050) has the molecular formula C33H48F3N5O2 and a molecular weight of 603.77 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]-1,1-bis[2-(diethylamino)ethyl]urea.

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]-1,1-bis[2-(diethylamino)ethyl]urea
PubChem CID59778050
Molecular FormulaC33H48F3N5O2
Molecular Weight603.77 g/mol
Exact Mass603.38
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]-1,1-bis[2-(diethylamino)ethyl]urea
SMILESCCN(CC)CCN(CCN(CC)CC)C(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C33H48F3N5O2/c1-5-39(6-2)18-20-41(21-19-40(7-3)8-4)32(42)37-23-26-15-16-27-30(24-12-10-9-11-13-24)38-29-17-14-25(33(34,35)36)22-28(29)31(27)43-26/h9-14,17,22,26-27,30-31,38H,5-8,15-16,18-21,23H2,1-4H3,(H,37,42)/t26-,27+,30+,31+/m1/s1
InChIKeyNFWYNXZEJOYIQQ-CRNNPVOZSA-N
XLogP6.40
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.77
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-1,1-bis[2-(diethylamino)ethyl]urea 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]-1,1-bis[2-(diethylamino)ethyl]urea?
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]-1,1-bis[2-(diethylamino)ethyl]urea (CID 59778050) 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]-1,1-bis[2-(diethylamino)ethyl]urea.
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]-1,1-bis[2-(diethylamino)ethyl]urea?
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]-1,1-bis[2-(diethylamino)ethyl]urea is CCN(CC)CCN(CCN(CC)CC)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]-1,1-bis[2-(diethylamino)ethyl]urea?
The InChIKey is NFWYNXZEJOYIQQ-CRNNPVOZSA-N. The full InChI is InChI=1S/C33H48F3N5O2/c1-5-39(6-2)18-20-41(21-19-40(7-3)8-4)32(42)37-23-26-15-16-27-30(24-12-10-9-11-13-24)38-29-17-14-25(33(34,35)36)22-28(29)31(27)43-26/h9-14,17,22,26-27,30-31,38H,5-8,15-16,18-21,23H2,1-4H3,(H,37,42)/t26-,27+,30+,31+/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]-1,1-bis[2-(diethylamino)ethyl]urea?
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]-1,1-bis[2-(diethylamino)ethyl]urea has a molecular weight of 603.77 g/mol, XLogP of 6.40, 13 rotatable bonds, 2 hydrogen bond donors, and 5 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]-1,1-bis[2-(diethylamino)ethyl]urea is sourced from PubChem (CID 59778050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).