1,1,2-trifluoro-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-[(quinolin-5-ylamino)methyl]hexan-3-ol

C24H26F4N2O2 — CID 68728009

IUPAC1,1,2-trifluoro-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-[(quinolin-5-ylamino)methyl]hexan-3-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CNc1cccc2ncccc12)C(F)C(F)F
InChIInChI=1S/C24H26F4N2O2/c1-23(2,17-12-15(25)9-10-20(17)32-3)13-24(31,21(26)22(27)28)14-30-19-8-4-7-18-16(19)6-5-11-29-18/h4-12,21-22,30-31H,13-14H2,1-3H3
InChIKeyGSIPOSAIKBJIRP-UHFFFAOYSA-N
MW450.48 g/mol
LogP5.50
Rot. Bonds9

About 1,1,2-trifluoro-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-[(quinolin-5-ylamino)methyl]hexan-3-ol

1,1,2-trifluoro-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-[(quinolin-5-ylamino)methyl]hexan-3-ol (PubChem CID 68728009) has the molecular formula C24H26F4N2O2 and a molecular weight of 450.48 g/mol. Its IUPAC name is 1,1,2-trifluoro-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-[(quinolin-5-ylamino)methyl]hexan-3-ol.

Molecular Properties

Compound Name1,1,2-trifluoro-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-[(quinolin-5-ylamino)methyl]hexan-3-ol
PubChem CID68728009
Molecular FormulaC24H26F4N2O2
Molecular Weight450.48 g/mol
Exact Mass450.19
IUPAC Name1,1,2-trifluoro-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-[(quinolin-5-ylamino)methyl]hexan-3-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CNc1cccc2ncccc12)C(F)C(F)F
InChIInChI=1S/C24H26F4N2O2/c1-23(2,17-12-15(25)9-10-20(17)32-3)13-24(31,21(26)22(27)28)14-30-19-8-4-7-18-16(19)6-5-11-29-18/h4-12,21-22,30-31H,13-14H2,1-3H3
InChIKeyGSIPOSAIKBJIRP-UHFFFAOYSA-N
XLogP5.50
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.48
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoro-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-[(quinolin-5-ylamino)methyl]hexan-3-ol?
The IUPAC name of 1,1,2-trifluoro-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-[(quinolin-5-ylamino)methyl]hexan-3-ol (CID 68728009) is 1,1,2-trifluoro-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-[(quinolin-5-ylamino)methyl]hexan-3-ol.
What is the SMILES notation for 1,1,2-trifluoro-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-[(quinolin-5-ylamino)methyl]hexan-3-ol?
The canonical SMILES for 1,1,2-trifluoro-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-[(quinolin-5-ylamino)methyl]hexan-3-ol is COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cccc2ncccc12)C(F)C(F)F.
What is the InChIKey of 1,1,2-trifluoro-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-[(quinolin-5-ylamino)methyl]hexan-3-ol?
The InChIKey is GSIPOSAIKBJIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N2O2/c1-23(2,17-12-15(25)9-10-20(17)32-3)13-24(31,21(26)22(27)28)14-30-19-8-4-7-18-16(19)6-5-11-29-18/h4-12,21-22,30-31H,13-14H2,1-3H3.
What are the key properties of 1,1,2-trifluoro-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-[(quinolin-5-ylamino)methyl]hexan-3-ol?
1,1,2-trifluoro-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-[(quinolin-5-ylamino)methyl]hexan-3-ol has a molecular weight of 450.48 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-[(quinolin-5-ylamino)methyl]hexan-3-ol is sourced from PubChem (CID 68728009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).