(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C25H29F4N3O — CID 59777867

IUPAC(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCN1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccc(F)cc2)CC1
InChIInChI=1S/C25H29F4N3O/c1-31-10-12-32(13-11-31)15-19-7-8-20-23(16-2-5-18(26)6-3-16)30-22-9-4-17(25(27,28)29)14-21(22)24(20)33-19/h2-6,9,14,19-20,23-24,30H,7-8,10-13,15H2,1H3/t19-,20+,23+,24+/m1/s1
InChIKeyIDLIDVGKQLLNIH-SHBJFUFKSA-N
MW463.52 g/mol
LogP5.09
Rot. Bonds3

About (2R,4aS,5R,10bS)-5-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 59777867) has the molecular formula C25H29F4N3O and a molecular weight of 463.52 g/mol. Its IUPAC name is (2R,4aS,5R,10bS)-5-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID59777867
Molecular FormulaC25H29F4N3O
Molecular Weight463.52 g/mol
Exact Mass463.22
IUPAC Name(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCN1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccc(F)cc2)CC1
InChIInChI=1S/C25H29F4N3O/c1-31-10-12-32(13-11-31)15-19-7-8-20-23(16-2-5-18(26)6-3-16)30-22-9-4-17(25(27,28)29)14-21(22)24(20)33-19/h2-6,9,14,19-20,23-24,30H,7-8,10-13,15H2,1H3/t19-,20+,23+,24+/m1/s1
InChIKeyIDLIDVGKQLLNIH-SHBJFUFKSA-N
XLogP5.09
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.52
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,4aS,5R,10bS)-5-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,5R,10bS)-5-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (2R,4aS,5R,10bS)-5-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 59777867) is (2R,4aS,5R,10bS)-5-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (2R,4aS,5R,10bS)-5-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (2R,4aS,5R,10bS)-5-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CN1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccc(F)cc2)CC1.
What is the InChIKey of (2R,4aS,5R,10bS)-5-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is IDLIDVGKQLLNIH-SHBJFUFKSA-N. The full InChI is InChI=1S/C25H29F4N3O/c1-31-10-12-32(13-11-31)15-19-7-8-20-23(16-2-5-18(26)6-3-16)30-22-9-4-17(25(27,28)29)14-21(22)24(20)33-19/h2-6,9,14,19-20,23-24,30H,7-8,10-13,15H2,1H3/t19-,20+,23+,24+/m1/s1.
What are the key properties of (2R,4aS,5R,10bS)-5-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 463.52 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,5R,10bS)-5-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 59777867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).