N-[3-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]-8-methylquinolin-7-yl]-4-(4-fluorophenyl)benzamide

C31H31FN4O2 — CID 18436146

IUPACN-[3-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]-8-methylquinolin-7-yl]-4-(4-fluorophenyl)benzamide
SMILESCc1c(NC(=O)c2ccc(-c3ccc(F)cc3)cc2)ccc2cc(CN3CCC(CC(N)=O)CC3)cnc12
InChIInChI=1S/C31H31FN4O2/c1-20-28(35-31(38)25-4-2-23(3-5-25)24-6-9-27(32)10-7-24)11-8-26-16-22(18-34-30(20)26)19-36-14-12-21(13-15-36)17-29(33)37/h2-11,16,18,21H,12-15,17,19H2,1H3,(H2,33,37)(H,35,38)
InChIKeyUOAJHFFTPKTEPP-UHFFFAOYSA-N
MW510.61 g/mol
LogP5.69
Rot. Bonds7

About N-[3-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]-8-methylquinolin-7-yl]-4-(4-fluorophenyl)benzamide

N-[3-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]-8-methylquinolin-7-yl]-4-(4-fluorophenyl)benzamide (PubChem CID 18436146) has the molecular formula C31H31FN4O2 and a molecular weight of 510.61 g/mol. Its IUPAC name is N-[3-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]-8-methylquinolin-7-yl]-4-(4-fluorophenyl)benzamide.

Molecular Properties

Compound NameN-[3-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]-8-methylquinolin-7-yl]-4-(4-fluorophenyl)benzamide
PubChem CID18436146
Molecular FormulaC31H31FN4O2
Molecular Weight510.61 g/mol
Exact Mass510.24
IUPAC NameN-[3-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]-8-methylquinolin-7-yl]-4-(4-fluorophenyl)benzamide
SMILESCc1c(NC(=O)c2ccc(-c3ccc(F)cc3)cc2)ccc2cc(CN3CCC(CC(N)=O)CC3)cnc12
InChIInChI=1S/C31H31FN4O2/c1-20-28(35-31(38)25-4-2-23(3-5-25)24-6-9-27(32)10-7-24)11-8-26-16-22(18-34-30(20)26)19-36-14-12-21(13-15-36)17-29(33)37/h2-11,16,18,21H,12-15,17,19H2,1H3,(H2,33,37)(H,35,38)
InChIKeyUOAJHFFTPKTEPP-UHFFFAOYSA-N
XLogP5.69
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.61
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]-8-methylquinolin-7-yl]-4-(4-fluorophenyl)benzamide?
The IUPAC name of N-[3-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]-8-methylquinolin-7-yl]-4-(4-fluorophenyl)benzamide (CID 18436146) is N-[3-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]-8-methylquinolin-7-yl]-4-(4-fluorophenyl)benzamide.
What is the SMILES notation for N-[3-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]-8-methylquinolin-7-yl]-4-(4-fluorophenyl)benzamide?
The canonical SMILES for N-[3-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]-8-methylquinolin-7-yl]-4-(4-fluorophenyl)benzamide is Cc1c(NC(=O)c2ccc(-c3ccc(F)cc3)cc2)ccc2cc(CN3CCC(CC(N)=O)CC3)cnc12.
What is the InChIKey of N-[3-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]-8-methylquinolin-7-yl]-4-(4-fluorophenyl)benzamide?
The InChIKey is UOAJHFFTPKTEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O2/c1-20-28(35-31(38)25-4-2-23(3-5-25)24-6-9-27(32)10-7-24)11-8-26-16-22(18-34-30(20)26)19-36-14-12-21(13-15-36)17-29(33)37/h2-11,16,18,21H,12-15,17,19H2,1H3,(H2,33,37)(H,35,38).
What are the key properties of N-[3-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]-8-methylquinolin-7-yl]-4-(4-fluorophenyl)benzamide?
N-[3-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]-8-methylquinolin-7-yl]-4-(4-fluorophenyl)benzamide has a molecular weight of 510.61 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]-8-methylquinolin-7-yl]-4-(4-fluorophenyl)benzamide is sourced from PubChem (CID 18436146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).