(2R)-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide

C20H24F2N4O2 — CID 155438918

IUPAC(2R)-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide
SMILESCOc1cc(F)cc([C@@H](C)NC(=O)N2CCN(c3ccncc3F)C[C@H]2C)c1
InChIInChI=1S/C20H24F2N4O2/c1-13-12-25(19-4-5-23-11-18(19)22)6-7-26(13)20(27)24-14(2)15-8-16(21)10-17(9-15)28-3/h4-5,8-11,13-14H,6-7,12H2,1-3H3,(H,24,27)/t13-,14-/m1/s1
InChIKeyXBIGUIIBZSJSRE-ZIAGYGMSSA-N
MW390.43 g/mol
LogP3.35
Rot. Bonds4

About (2R)-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide

(2R)-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide (PubChem CID 155438918) has the molecular formula C20H24F2N4O2 and a molecular weight of 390.43 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide
PubChem CID155438918
Molecular FormulaC20H24F2N4O2
Molecular Weight390.43 g/mol
Exact Mass390.19
IUPAC Name(2R)-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide
SMILESCOc1cc(F)cc([C@@H](C)NC(=O)N2CCN(c3ccncc3F)C[C@H]2C)c1
InChIInChI=1S/C20H24F2N4O2/c1-13-12-25(19-4-5-23-11-18(19)22)6-7-26(13)20(27)24-14(2)15-8-16(21)10-17(9-15)28-3/h4-5,8-11,13-14H,6-7,12H2,1-3H3,(H,24,27)/t13-,14-/m1/s1
InChIKeyXBIGUIIBZSJSRE-ZIAGYGMSSA-N
XLogP3.35
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide (CID 155438918) is (2R)-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide is COc1cc(F)cc([C@@H](C)NC(=O)N2CCN(c3ccncc3F)C[C@H]2C)c1.
What is the InChIKey of (2R)-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is XBIGUIIBZSJSRE-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H24F2N4O2/c1-13-12-25(19-4-5-23-11-18(19)22)6-7-26(13)20(27)24-14(2)15-8-16(21)10-17(9-15)28-3/h4-5,8-11,13-14H,6-7,12H2,1-3H3,(H,24,27)/t13-,14-/m1/s1.
What are the key properties of (2R)-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide?
(2R)-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 390.43 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 155438918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).