(2S,4S)-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylpiperidine-4-carboxamide

C20H31FN4O — CID 120635063

IUPAC(2S,4S)-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylpiperidine-4-carboxamide
SMILESCC(NC(=O)[C@H]1CCN[C@@H](C)C1)c1cc(F)ccc1N1CCN(C)CC1
InChIInChI=1S/C20H31FN4O/c1-14-12-16(6-7-22-14)20(26)23-15(2)18-13-17(21)4-5-19(18)25-10-8-24(3)9-11-25/h4-5,13-16,22H,6-12H2,1-3H3,(H,23,26)/t14-,15?,16-/m0/s1
InChIKeyHPYKGLRQYBKBAB-AQOJYXMDSA-N
MW362.49 g/mol
LogP2.14
Rot. Bonds4

About (2S,4S)-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylpiperidine-4-carboxamide

(2S,4S)-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylpiperidine-4-carboxamide (PubChem CID 120635063) has the molecular formula C20H31FN4O and a molecular weight of 362.49 g/mol. Its IUPAC name is (2S,4S)-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylpiperidine-4-carboxamide
PubChem CID120635063
Molecular FormulaC20H31FN4O
Molecular Weight362.49 g/mol
Exact Mass362.25
IUPAC Name(2S,4S)-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylpiperidine-4-carboxamide
SMILESCC(NC(=O)[C@H]1CCN[C@@H](C)C1)c1cc(F)ccc1N1CCN(C)CC1
InChIInChI=1S/C20H31FN4O/c1-14-12-16(6-7-22-14)20(26)23-15(2)18-13-17(21)4-5-19(18)25-10-8-24(3)9-11-25/h4-5,13-16,22H,6-12H2,1-3H3,(H,23,26)/t14-,15?,16-/m0/s1
InChIKeyHPYKGLRQYBKBAB-AQOJYXMDSA-N
XLogP2.14
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-(4-fluorophenyl)acetamide
CID 97088185
(2R)-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylsulfanylpropanamide
CID 94818363
N-[(1S)-1-(3-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 106740405
1-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-(1-hydroxypropan-2-yl)urea
CID 110922301
N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-4-carboxamide
CID 51105766
6-ethoxy-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 86896382
N-[(1R)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-6-methylpyridine-3-carboxamide
CID 95689792
N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-4-(methylamino)butanamide
CID 119902788
(1R)-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-1-(4-fluorophenyl)ethanamine
CID 97322165
N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-2-carboxamide
CID 94816152
(2S,4S)-N-[1-(2,3-dimethylphenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 120633740
2-methyl-N-(1-phenylethyl)piperidine-4-carboxamide
CID 106738514

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylpiperidine-4-carboxamide?
The IUPAC name of (2S,4S)-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylpiperidine-4-carboxamide (CID 120635063) is (2S,4S)-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylpiperidine-4-carboxamide.
What is the SMILES notation for (2S,4S)-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylpiperidine-4-carboxamide?
The canonical SMILES for (2S,4S)-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylpiperidine-4-carboxamide is CC(NC(=O)[C@H]1CCN[C@@H](C)C1)c1cc(F)ccc1N1CCN(C)CC1.
What is the InChIKey of (2S,4S)-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylpiperidine-4-carboxamide?
The InChIKey is HPYKGLRQYBKBAB-AQOJYXMDSA-N. The full InChI is InChI=1S/C20H31FN4O/c1-14-12-16(6-7-22-14)20(26)23-15(2)18-13-17(21)4-5-19(18)25-10-8-24(3)9-11-25/h4-5,13-16,22H,6-12H2,1-3H3,(H,23,26)/t14-,15?,16-/m0/s1.
What are the key properties of (2S,4S)-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylpiperidine-4-carboxamide?
(2S,4S)-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylpiperidine-4-carboxamide has a molecular weight of 362.49 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylpiperidine-4-carboxamide is sourced from PubChem (CID 120635063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).