2-fluoro-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]benzamide

C29H29FN4O — CID 11419978

IUPAC2-fluoro-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]benzamide
SMILESCc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5ccccc5F)c4)CC3)cccc2n1
InChIInChI=1S/C29H29FN4O/c1-21-12-13-25-27(31-21)10-5-11-28(25)34-18-16-33(17-19-34)15-14-22-6-4-7-23(20-22)32-29(35)24-8-2-3-9-26(24)30/h2-13,20H,14-19H2,1H3,(H,32,35)
InChIKeyKGIPJSRRBSRWME-UHFFFAOYSA-N
MW468.58 g/mol
LogP5.30
Rot. Bonds6

About 2-fluoro-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]benzamide

2-fluoro-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]benzamide (PubChem CID 11419978) has the molecular formula C29H29FN4O and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-fluoro-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]benzamide
PubChem CID11419978
Molecular FormulaC29H29FN4O
Molecular Weight468.58 g/mol
Exact Mass468.23
IUPAC Name2-fluoro-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]benzamide
SMILESCc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5ccccc5F)c4)CC3)cccc2n1
InChIInChI=1S/C29H29FN4O/c1-21-12-13-25-27(31-21)10-5-11-28(25)34-18-16-33(17-19-34)15-14-22-6-4-7-23(20-22)32-29(35)24-8-2-3-9-26(24)30/h2-13,20H,14-19H2,1H3,(H,32,35)
InChIKeyKGIPJSRRBSRWME-UHFFFAOYSA-N
XLogP5.30
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]benzamide (CID 11419978) is 2-fluoro-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]benzamide is Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5ccccc5F)c4)CC3)cccc2n1.
What is the InChIKey of 2-fluoro-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]benzamide?
The InChIKey is KGIPJSRRBSRWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O/c1-21-12-13-25-27(31-21)10-5-11-28(25)34-18-16-33(17-19-34)15-14-22-6-4-7-23(20-22)32-29(35)24-8-2-3-9-26(24)30/h2-13,20H,14-19H2,1H3,(H,32,35).
What are the key properties of 2-fluoro-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]benzamide?
2-fluoro-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]benzamide has a molecular weight of 468.58 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]benzamide is sourced from PubChem (CID 11419978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).