1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromen-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea

C26H32F3N3O2 — CID 59448601

IUPAC1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromen-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)ccc1C[C@H]2c1ccccc1
InChIInChI=1S/C26H32F3N3O2/c1-32(2)13-12-30-25(33)31-16-20-10-11-21-22(17-6-4-3-5-7-17)14-18-8-9-19(26(27,28)29)15-23(18)24(21)34-20/h3-9,15,20-22,24H,10-14,16H2,1-2H3,(H2,30,31,33)/t20-,21+,22+,24+/m1/s1
InChIKeyZZUQZACKJZYWDU-VCHRRKICSA-N
MW475.56 g/mol
LogP4.74
Rot. Bonds6

About 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromen-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea

1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromen-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea (PubChem CID 59448601) has the molecular formula C26H32F3N3O2 and a molecular weight of 475.56 g/mol. Its IUPAC name is 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromen-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea.

Molecular Properties

Compound Name1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromen-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea
PubChem CID59448601
Molecular FormulaC26H32F3N3O2
Molecular Weight475.56 g/mol
Exact Mass475.24
IUPAC Name1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromen-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)ccc1C[C@H]2c1ccccc1
InChIInChI=1S/C26H32F3N3O2/c1-32(2)13-12-30-25(33)31-16-20-10-11-21-22(17-6-4-3-5-7-17)14-18-8-9-19(26(27,28)29)15-23(18)24(21)34-20/h3-9,15,20-22,24H,10-14,16H2,1-2H3,(H2,30,31,33)/t20-,21+,22+,24+/m1/s1
InChIKeyZZUQZACKJZYWDU-VCHRRKICSA-N
XLogP4.74
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromen-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea with MolForge

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Related Compounds

1-[[(2R,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea
CID 162600628
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
1-[[(2R,4aS,5R,10bS)-5-(3-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 59777755
N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 58956416
[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl N-[2-(dimethylamino)ethyl]carbamate
CID 58956363
4-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-[2-(dimethylamino)ethyl]-2-oxobutanamide
CID 159336275
1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-amino-2-methylpropyl)urea
CID 67434244
tert-butyl 4-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]ethyl]piperazine-1-carboxylate
CID 59778085
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
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
[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl N-[3-[2-(dimethylamino)ethylamino]propyl]carbamate
CID 59777715
2-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 159336276

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromen-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea?
The IUPAC name of 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromen-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea (CID 59448601) is 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromen-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea.
What is the SMILES notation for 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromen-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea?
The canonical SMILES for 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromen-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)ccc1C[C@H]2c1ccccc1.
What is the InChIKey of 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromen-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea?
The InChIKey is ZZUQZACKJZYWDU-VCHRRKICSA-N. The full InChI is InChI=1S/C26H32F3N3O2/c1-32(2)13-12-30-25(33)31-16-20-10-11-21-22(17-6-4-3-5-7-17)14-18-8-9-19(26(27,28)29)15-23(18)24(21)34-20/h3-9,15,20-22,24H,10-14,16H2,1-2H3,(H2,30,31,33)/t20-,21+,22+,24+/m1/s1.
What are the key properties of 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromen-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea?
1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromen-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea has a molecular weight of 475.56 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromen-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 59448601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).