5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-3-(trifluoromethyl)quinoline

C29H29F4N5O — CID 12004255

IUPAC5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-3-(trifluoromethyl)quinoline
SMILESCOc1cc(N2CCN(C3CCN(c4ccc(F)c5cc(C(F)(F)F)cnc45)CC3)CC2)c2ncccc2c1
InChIInChI=1S/C29H29F4N5O/c1-39-22-15-19-3-2-8-34-27(19)26(17-22)38-13-11-36(12-14-38)21-6-9-37(10-7-21)25-5-4-24(30)23-16-20(29(31,32)33)18-35-28(23)25/h2-5,8,15-18,21H,6-7,9-14H2,1H3
InChIKeyOSRWFGCIJIRBCM-UHFFFAOYSA-N
MW539.58 g/mol
LogP5.74
Rot. Bonds4

About 5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-3-(trifluoromethyl)quinoline

5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-3-(trifluoromethyl)quinoline (PubChem CID 12004255) has the molecular formula C29H29F4N5O and a molecular weight of 539.58 g/mol. Its IUPAC name is 5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-3-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-3-(trifluoromethyl)quinoline
PubChem CID12004255
Molecular FormulaC29H29F4N5O
Molecular Weight539.58 g/mol
Exact Mass539.23
IUPAC Name5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-3-(trifluoromethyl)quinoline
SMILESCOc1cc(N2CCN(C3CCN(c4ccc(F)c5cc(C(F)(F)F)cnc45)CC3)CC2)c2ncccc2c1
InChIInChI=1S/C29H29F4N5O/c1-39-22-15-19-3-2-8-34-27(19)26(17-22)38-13-11-36(12-14-38)21-6-9-37(10-7-21)25-5-4-24(30)23-16-20(29(31,32)33)18-35-28(23)25/h2-5,8,15-18,21H,6-7,9-14H2,1H3
InChIKeyOSRWFGCIJIRBCM-UHFFFAOYSA-N
XLogP5.74
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.58
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-3-(trifluoromethyl)quinoline?
The IUPAC name of 5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-3-(trifluoromethyl)quinoline (CID 12004255) is 5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-3-(trifluoromethyl)quinoline.
What is the SMILES notation for 5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-3-(trifluoromethyl)quinoline?
The canonical SMILES for 5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-3-(trifluoromethyl)quinoline is COc1cc(N2CCN(C3CCN(c4ccc(F)c5cc(C(F)(F)F)cnc45)CC3)CC2)c2ncccc2c1.
What is the InChIKey of 5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-3-(trifluoromethyl)quinoline?
The InChIKey is OSRWFGCIJIRBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F4N5O/c1-39-22-15-19-3-2-8-34-27(19)26(17-22)38-13-11-36(12-14-38)21-6-9-37(10-7-21)25-5-4-24(30)23-16-20(29(31,32)33)18-35-28(23)25/h2-5,8,15-18,21H,6-7,9-14H2,1H3.
What are the key properties of 5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-3-(trifluoromethyl)quinoline?
5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-3-(trifluoromethyl)quinoline has a molecular weight of 539.58 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-3-(trifluoromethyl)quinoline is sourced from PubChem (CID 12004255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).