6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline

C27H29ClFN7 — CID 146662081

IUPAC6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline
SMILESCN1CCN(C2CCN(c3cnc4ccc(-c5n[nH]nc5-c5cc(Cl)ccc5F)cc4c3)CC2)CC1
InChIInChI=1S/C27H29ClFN7/c1-34-10-12-36(13-11-34)21-6-8-35(9-7-21)22-15-19-14-18(2-5-25(19)30-17-22)26-27(32-33-31-26)23-16-20(28)3-4-24(23)29/h2-5,14-17,21H,6-13H2,1H3,(H,31,32,33)
InChIKeyYWGGSMQVLCLHSL-UHFFFAOYSA-N
MW506.03 g/mol
LogP4.70
Rot. Bonds4

About 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline

6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline (PubChem CID 146662081) has the molecular formula C27H29ClFN7 and a molecular weight of 506.03 g/mol. Its IUPAC name is 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline.

Molecular Properties

Compound Name6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline
PubChem CID146662081
Molecular FormulaC27H29ClFN7
Molecular Weight506.03 g/mol
Exact Mass505.22
IUPAC Name6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline
SMILESCN1CCN(C2CCN(c3cnc4ccc(-c5n[nH]nc5-c5cc(Cl)ccc5F)cc4c3)CC2)CC1
InChIInChI=1S/C27H29ClFN7/c1-34-10-12-36(13-11-34)21-6-8-35(9-7-21)22-15-19-14-18(2-5-25(19)30-17-22)26-27(32-33-31-26)23-16-20(28)3-4-24(23)29/h2-5,14-17,21H,6-13H2,1H3,(H,31,32,33)
InChIKeyYWGGSMQVLCLHSL-UHFFFAOYSA-N
XLogP4.70
TPSA64.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.03
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline?
The IUPAC name of 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline (CID 146662081) is 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline.
What is the SMILES notation for 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline?
The canonical SMILES for 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline is CN1CCN(C2CCN(c3cnc4ccc(-c5n[nH]nc5-c5cc(Cl)ccc5F)cc4c3)CC2)CC1.
What is the InChIKey of 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline?
The InChIKey is YWGGSMQVLCLHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN7/c1-34-10-12-36(13-11-34)21-6-8-35(9-7-21)22-15-19-14-18(2-5-25(19)30-17-22)26-27(32-33-31-26)23-16-20(28)3-4-24(23)29/h2-5,14-17,21H,6-13H2,1H3,(H,31,32,33).
What are the key properties of 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline?
6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline has a molecular weight of 506.03 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline is sourced from PubChem (CID 146662081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).