(2S)-4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide

C20H25FN4O2 — CID 166049471

IUPAC(2S)-4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
SMILESCOc1cccc([C@@H](C)NC(=O)N2CCN(c3ccncc3F)C[C@@H]2C)c1
InChIInChI=1S/C20H25FN4O2/c1-14-13-24(19-7-8-22-12-18(19)21)9-10-25(14)20(26)23-15(2)16-5-4-6-17(11-16)27-3/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,23,26)/t14-,15+/m0/s1
InChIKeyCIPXFTLGPVQJKN-LSDHHAIUSA-N
MW372.44 g/mol
LogP3.21
Rot. Bonds4

About (2S)-4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide

(2S)-4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide (PubChem CID 166049471) has the molecular formula C20H25FN4O2 and a molecular weight of 372.44 g/mol. Its IUPAC name is (2S)-4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
PubChem CID166049471
Molecular FormulaC20H25FN4O2
Molecular Weight372.44 g/mol
Exact Mass372.20
IUPAC Name(2S)-4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
SMILESCOc1cccc([C@@H](C)NC(=O)N2CCN(c3ccncc3F)C[C@@H]2C)c1
InChIInChI=1S/C20H25FN4O2/c1-14-13-24(19-7-8-22-12-18(19)21)9-10-25(14)20(26)23-15(2)16-5-4-6-17(11-16)27-3/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,23,26)/t14-,15+/m0/s1
InChIKeyCIPXFTLGPVQJKN-LSDHHAIUSA-N
XLogP3.21
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
CID 155749520
(2R)-4-(3-fluoro-4-pyridinyl)-2-methyl-N-[(1R)-1-pyrazolo[1,5-a]pyridin-4-ylethyl]piperazine-1-carboxamide
CID 155749655
(2R,6R)-4-(2-fluoro-4-pyridinyl)-N-[1-(3-methoxyphenyl)ethyl]-2,6-dimethylpiperazine-1-carboxamide
CID 155438951
3-fluoro-N-[1-(3-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 115645750
N-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide
CID 155749612
N-(1-benzofuran-4-ylmethyl)-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide
CID 166049434
4-(3-fluoro-4-pyridinyl)-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 155749578
(3R)-4-(3-fluoro-4-pyridinyl)-N-[(3-methoxyphenyl)methyl]-2,3-dimethylpiperazine-1-carboxamide
CID 174195949
N-[(1S)-1-(3-methoxyphenyl)ethyl]imidazole-1-carboxamide
CID 81373091
N-[1-(3-propan-2-yloxyphenyl)ethyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 87006691
4-(3-fluoro-4-pyridinyl)-N-[(3-methoxyphenyl)methyl]-N-methylpiperazine-1-carboxamide
CID 174195709
bis((2R)-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide);formic acid
CID 175727159

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2S)-4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide (CID 166049471) is (2S)-4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2S)-4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2S)-4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide is COc1cccc([C@@H](C)NC(=O)N2CCN(c3ccncc3F)C[C@@H]2C)c1.
What is the InChIKey of (2S)-4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide?
The InChIKey is CIPXFTLGPVQJKN-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H25FN4O2/c1-14-13-24(19-7-8-22-12-18(19)21)9-10-25(14)20(26)23-15(2)16-5-4-6-17(11-16)27-3/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,23,26)/t14-,15+/m0/s1.
What are the key properties of (2S)-4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide?
(2S)-4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 372.44 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 166049471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).