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-(3-hydroxypropyl)urea

C24H28F3N3O3 — CID 46881497

IUPAC1-[[(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-(3-hydroxypropyl)urea
SMILESO=C(NCCCO)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C24H28F3N3O3/c25-24(26,27)16-7-10-20-19(13-16)22-18(21(30-20)15-5-2-1-3-6-15)9-8-17(33-22)14-29-23(32)28-11-4-12-31/h1-3,5-7,10,13,17-18,21-22,30-31H,4,8-9,11-12,14H2,(H2,28,29,32)/t17-,18+,21+,22+/m1/s1
InChIKeyFDLZKAHBFBTSIT-KSCDAYEDSA-N
MW463.50 g/mol
LogP4.39
Rot. Bonds6

About 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-(3-hydroxypropyl)urea

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-(3-hydroxypropyl)urea (PubChem CID 46881497) has the molecular formula C24H28F3N3O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is 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-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-[[(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-(3-hydroxypropyl)urea
PubChem CID46881497
Molecular FormulaC24H28F3N3O3
Molecular Weight463.50 g/mol
Exact Mass463.21
IUPAC Name1-[[(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-(3-hydroxypropyl)urea
SMILESO=C(NCCCO)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C24H28F3N3O3/c25-24(26,27)16-7-10-20-19(13-16)22-18(21(30-20)15-5-2-1-3-6-15)9-8-17(33-22)14-29-23(32)28-11-4-12-31/h1-3,5-7,10,13,17-18,21-22,30-31H,4,8-9,11-12,14H2,(H2,28,29,32)/t17-,18+,21+,22+/m1/s1
InChIKeyFDLZKAHBFBTSIT-KSCDAYEDSA-N
XLogP4.39
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(3-hydroxypropyl)urea?
The IUPAC name of 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-(3-hydroxypropyl)urea (CID 46881497) is 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-(3-hydroxypropyl)urea.
What is the SMILES notation for 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-(3-hydroxypropyl)urea?
The canonical SMILES for 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-(3-hydroxypropyl)urea is O=C(NCCCO)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[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-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(3-hydroxypropyl)urea?
The InChIKey is FDLZKAHBFBTSIT-KSCDAYEDSA-N. The full InChI is InChI=1S/C24H28F3N3O3/c25-24(26,27)16-7-10-20-19(13-16)22-18(21(30-20)15-5-2-1-3-6-15)9-8-17(33-22)14-29-23(32)28-11-4-12-31/h1-3,5-7,10,13,17-18,21-22,30-31H,4,8-9,11-12,14H2,(H2,28,29,32)/t17-,18+,21+,22+/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-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(3-hydroxypropyl)urea?
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-(3-hydroxypropyl)urea has a molecular weight of 463.50 g/mol, XLogP of 4.39, 6 rotatable bonds, 4 hydrogen bond donors, and 4 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-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(3-hydroxypropyl)urea is sourced from PubChem (CID 46881497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).