N'-[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]-N-(4-fluorophenyl)butanediamide

C27H31FN4O2 — CID 22427809

IUPACN'-[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]-N-(4-fluorophenyl)butanediamide
SMILESCc1cc(N2CC(C)CC(C)C2)nc2ccc(NC(=O)CCC(=O)Nc3ccc(F)cc3)cc12
InChIInChI=1S/C27H31FN4O2/c1-17-12-18(2)16-32(15-17)25-13-19(3)23-14-22(8-9-24(23)31-25)30-27(34)11-10-26(33)29-21-6-4-20(28)5-7-21/h4-9,13-14,17-18H,10-12,15-16H2,1-3H3,(H,29,33)(H,30,34)
InChIKeySWCBKTDJEKBVLT-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.52
Rot. Bonds6

About N'-[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]-N-(4-fluorophenyl)butanediamide

N'-[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]-N-(4-fluorophenyl)butanediamide (PubChem CID 22427809) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is N'-[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]-N-(4-fluorophenyl)butanediamide.

Molecular Properties

Compound NameN'-[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]-N-(4-fluorophenyl)butanediamide
PubChem CID22427809
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC NameN'-[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]-N-(4-fluorophenyl)butanediamide
SMILESCc1cc(N2CC(C)CC(C)C2)nc2ccc(NC(=O)CCC(=O)Nc3ccc(F)cc3)cc12
InChIInChI=1S/C27H31FN4O2/c1-17-12-18(2)16-32(15-17)25-13-19(3)23-14-22(8-9-24(23)31-25)30-27(34)11-10-26(33)29-21-6-4-20(28)5-7-21/h4-9,13-14,17-18H,10-12,15-16H2,1-3H3,(H,29,33)(H,30,34)
InChIKeySWCBKTDJEKBVLT-UHFFFAOYSA-N
XLogP5.52
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-N'-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]butanediamide
CID 15995206
N'-[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]-N-(3-methoxyphenyl)butanediamide
CID 22427815
N'-(4-bromo-2-methylphenyl)-N-[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]butanediamide
CID 22427817
N'-(5-chloro-2,4-dimethoxyphenyl)-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-4-methylquinolin-6-yl]butanediamide
CID 98192218
N'-(5-chloro-2,4-dimethoxyphenyl)-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-methylquinolin-6-yl]butanediamide
CID 98192216
N'-[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]-N-(3-morpholin-4-ylpropyl)butanediamide
CID 22427825
N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-(3-methylpiperidin-1-yl)-4-oxobutanamide
CID 3237399
N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-4-[(3S)-3-methylpiperidin-1-yl]-4-oxobutanamide
CID 92655611
4-[[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid
CID 82034786
N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxo-4-[4-(trideuteriomethyl)piperazin-1-yl]butanamide
CID 169443729
2-(3,5-dimethylpiperidin-1-yl)-6-[(2-phenoxyacetyl)amino]quinoline-4-carboxylic acid
CID 46326896
N-(4-ethoxyphenyl)-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]butanediamide
CID 22427017

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]-N-(4-fluorophenyl)butanediamide?
The IUPAC name of N'-[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]-N-(4-fluorophenyl)butanediamide (CID 22427809) is N'-[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]-N-(4-fluorophenyl)butanediamide.
What is the SMILES notation for N'-[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]-N-(4-fluorophenyl)butanediamide?
The canonical SMILES for N'-[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]-N-(4-fluorophenyl)butanediamide is Cc1cc(N2CC(C)CC(C)C2)nc2ccc(NC(=O)CCC(=O)Nc3ccc(F)cc3)cc12.
What is the InChIKey of N'-[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]-N-(4-fluorophenyl)butanediamide?
The InChIKey is SWCBKTDJEKBVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-17-12-18(2)16-32(15-17)25-13-19(3)23-14-22(8-9-24(23)31-25)30-27(34)11-10-26(33)29-21-6-4-20(28)5-7-21/h4-9,13-14,17-18H,10-12,15-16H2,1-3H3,(H,29,33)(H,30,34).
What are the key properties of N'-[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]-N-(4-fluorophenyl)butanediamide?
N'-[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]-N-(4-fluorophenyl)butanediamide has a molecular weight of 462.57 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]-N-(4-fluorophenyl)butanediamide is sourced from PubChem (CID 22427809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).