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

C25H31F3N4O2 — CID 67434244

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-(2-amino-2-methylpropyl)urea
SMILESCC(C)(N)CNC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C25H31F3N4O2/c1-24(2,29)14-31-23(33)30-13-17-9-10-18-21(15-6-4-3-5-7-15)32-20-11-8-16(25(26,27)28)12-19(20)22(18)34-17/h3-8,11-12,17-18,21-22,32H,9-10,13-14,29H2,1-2H3,(H2,30,31,33)/t17-,18+,21+,22+/m1/s1
InChIKeyKHBUICMKUSILSY-KSCDAYEDSA-N
MW476.54 g/mol
LogP4.74
Rot. Bonds5

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-(2-amino-2-methylpropyl)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-(2-amino-2-methylpropyl)urea (PubChem CID 67434244) has the molecular formula C25H31F3N4O2 and a molecular weight of 476.54 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-(2-amino-2-methylpropyl)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-(2-amino-2-methylpropyl)urea
PubChem CID67434244
Molecular FormulaC25H31F3N4O2
Molecular Weight476.54 g/mol
Exact Mass476.24
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-(2-amino-2-methylpropyl)urea
SMILESCC(C)(N)CNC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C25H31F3N4O2/c1-24(2,29)14-31-23(33)30-13-17-9-10-18-21(15-6-4-3-5-7-15)32-20-11-8-16(25(26,27)28)12-19(20)22(18)34-17/h3-8,11-12,17-18,21-22,32H,9-10,13-14,29H2,1-2H3,(H2,30,31,33)/t17-,18+,21+,22+/m1/s1
InChIKeyKHBUICMKUSILSY-KSCDAYEDSA-N
XLogP4.74
TPSA88.41 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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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-(2-amino-2-methylpropyl)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-(2-amino-2-methylpropyl)urea (CID 67434244) 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-(2-amino-2-methylpropyl)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-(2-amino-2-methylpropyl)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-(2-amino-2-methylpropyl)urea is CC(C)(N)CNC(=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 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?
The InChIKey is KHBUICMKUSILSY-KSCDAYEDSA-N. The full InChI is InChI=1S/C25H31F3N4O2/c1-24(2,29)14-31-23(33)30-13-17-9-10-18-21(15-6-4-3-5-7-15)32-20-11-8-16(25(26,27)28)12-19(20)22(18)34-17/h3-8,11-12,17-18,21-22,32H,9-10,13-14,29H2,1-2H3,(H2,30,31,33)/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-(2-amino-2-methylpropyl)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-(2-amino-2-methylpropyl)urea has a molecular weight of 476.54 g/mol, XLogP of 4.74, 5 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-(2-amino-2-methylpropyl)urea is sourced from PubChem (CID 67434244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).