3-(2,5-difluoro-4-icosoxyphenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline

C52H81F2N5O4S — CID 161170724

IUPAC3-(2,5-difluoro-4-icosoxyphenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline
SMILESCCCCCCCCCCCCCCCCCCCCOc1cc(F)c(S(=O)(=O)c2cnc3ccc(OC)cc3c2N2CCC(N3CCN(C4CCN(CC)CC4)CC3)CC2)cc1F
InChIInChI=1S/C52H81F2N5O4S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-37-63-49-39-47(54)50(40-46(49)53)64(60,61)51-41-55-48-24-23-44(62-3)38-45(48)52(51)59-31-27-43(28-32-59)58-35-33-57(34-36-58)42-25-29-56(5-2)30-26-42/h23-24,38-43H,4-22,25-37H2,1-3H3
InChIKeyURDIPCRDJNFLIG-UHFFFAOYSA-N
MW910.31 g/mol
LogP11.85
Rot. Bonds27

About 3-(2,5-difluoro-4-icosoxyphenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline

3-(2,5-difluoro-4-icosoxyphenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline (PubChem CID 161170724) has the molecular formula C52H81F2N5O4S and a molecular weight of 910.31 g/mol. Its IUPAC name is 3-(2,5-difluoro-4-icosoxyphenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline.

Molecular Properties

Compound Name3-(2,5-difluoro-4-icosoxyphenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline
PubChem CID161170724
Molecular FormulaC52H81F2N5O4S
Molecular Weight910.31 g/mol
Exact Mass909.60
IUPAC Name3-(2,5-difluoro-4-icosoxyphenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline
SMILESCCCCCCCCCCCCCCCCCCCCOc1cc(F)c(S(=O)(=O)c2cnc3ccc(OC)cc3c2N2CCC(N3CCN(C4CCN(CC)CC4)CC3)CC2)cc1F
InChIInChI=1S/C52H81F2N5O4S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-37-63-49-39-47(54)50(40-46(49)53)64(60,61)51-41-55-48-24-23-44(62-3)38-45(48)52(51)59-31-27-43(28-32-59)58-35-33-57(34-36-58)42-25-29-56(5-2)30-26-42/h23-24,38-43H,4-22,25-37H2,1-3H3
InChIKeyURDIPCRDJNFLIG-UHFFFAOYSA-N
XLogP11.85
TPSA78.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.31
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 3-(2,5-difluoro-4-icosoxyphenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline?
The IUPAC name of 3-(2,5-difluoro-4-icosoxyphenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline (CID 161170724) is 3-(2,5-difluoro-4-icosoxyphenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline.
What is the SMILES notation for 3-(2,5-difluoro-4-icosoxyphenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline?
The canonical SMILES for 3-(2,5-difluoro-4-icosoxyphenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline is CCCCCCCCCCCCCCCCCCCCOc1cc(F)c(S(=O)(=O)c2cnc3ccc(OC)cc3c2N2CCC(N3CCN(C4CCN(CC)CC4)CC3)CC2)cc1F.
What is the InChIKey of 3-(2,5-difluoro-4-icosoxyphenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline?
The InChIKey is URDIPCRDJNFLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H81F2N5O4S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-37-63-49-39-47(54)50(40-46(49)53)64(60,61)51-41-55-48-24-23-44(62-3)38-45(48)52(51)59-31-27-43(28-32-59)58-35-33-57(34-36-58)42-25-29-56(5-2)30-26-42/h23-24,38-43H,4-22,25-37H2,1-3H3.
What are the key properties of 3-(2,5-difluoro-4-icosoxyphenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline?
3-(2,5-difluoro-4-icosoxyphenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline has a molecular weight of 910.31 g/mol, XLogP of 11.85, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluoro-4-icosoxyphenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline is sourced from PubChem (CID 161170724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).