4-chloro-N-[[1-(4-cyano-1-methylpyrrole-2-carbonyl)piperidin-4-yl]methyl]-2-fluorobenzamide

C20H20ClFN4O2 — CID 131930580

IUPAC4-chloro-N-[[1-(4-cyano-1-methylpyrrole-2-carbonyl)piperidin-4-yl]methyl]-2-fluorobenzamide
SMILESCn1cc(C#N)cc1C(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C20H20ClFN4O2/c1-25-12-14(10-23)8-18(25)20(28)26-6-4-13(5-7-26)11-24-19(27)16-3-2-15(21)9-17(16)22/h2-3,8-9,12-13H,4-7,11H2,1H3,(H,24,27)
InChIKeyLMYAIKJWXZJCFO-UHFFFAOYSA-N
MW402.86 g/mol
LogP2.97
Rot. Bonds4

About 4-chloro-N-[[1-(4-cyano-1-methylpyrrole-2-carbonyl)piperidin-4-yl]methyl]-2-fluorobenzamide

4-chloro-N-[[1-(4-cyano-1-methylpyrrole-2-carbonyl)piperidin-4-yl]methyl]-2-fluorobenzamide (PubChem CID 131930580) has the molecular formula C20H20ClFN4O2 and a molecular weight of 402.86 g/mol. Its IUPAC name is 4-chloro-N-[[1-(4-cyano-1-methylpyrrole-2-carbonyl)piperidin-4-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-chloro-N-[[1-(4-cyano-1-methylpyrrole-2-carbonyl)piperidin-4-yl]methyl]-2-fluorobenzamide
PubChem CID131930580
Molecular FormulaC20H20ClFN4O2
Molecular Weight402.86 g/mol
Exact Mass402.13
IUPAC Name4-chloro-N-[[1-(4-cyano-1-methylpyrrole-2-carbonyl)piperidin-4-yl]methyl]-2-fluorobenzamide
SMILESCn1cc(C#N)cc1C(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C20H20ClFN4O2/c1-25-12-14(10-23)8-18(25)20(28)26-6-4-13(5-7-26)11-24-19(27)16-3-2-15(21)9-17(16)22/h2-3,8-9,12-13H,4-7,11H2,1H3,(H,24,27)
InChIKeyLMYAIKJWXZJCFO-UHFFFAOYSA-N
XLogP2.97
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[1-(4-cyano-1-methylpyrrole-2-carbonyl)piperidin-4-yl]methyl]-2-fluorobenzamide?
The IUPAC name of 4-chloro-N-[[1-(4-cyano-1-methylpyrrole-2-carbonyl)piperidin-4-yl]methyl]-2-fluorobenzamide (CID 131930580) is 4-chloro-N-[[1-(4-cyano-1-methylpyrrole-2-carbonyl)piperidin-4-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for 4-chloro-N-[[1-(4-cyano-1-methylpyrrole-2-carbonyl)piperidin-4-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for 4-chloro-N-[[1-(4-cyano-1-methylpyrrole-2-carbonyl)piperidin-4-yl]methyl]-2-fluorobenzamide is Cn1cc(C#N)cc1C(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of 4-chloro-N-[[1-(4-cyano-1-methylpyrrole-2-carbonyl)piperidin-4-yl]methyl]-2-fluorobenzamide?
The InChIKey is LMYAIKJWXZJCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2/c1-25-12-14(10-23)8-18(25)20(28)26-6-4-13(5-7-26)11-24-19(27)16-3-2-15(21)9-17(16)22/h2-3,8-9,12-13H,4-7,11H2,1H3,(H,24,27).
What are the key properties of 4-chloro-N-[[1-(4-cyano-1-methylpyrrole-2-carbonyl)piperidin-4-yl]methyl]-2-fluorobenzamide?
4-chloro-N-[[1-(4-cyano-1-methylpyrrole-2-carbonyl)piperidin-4-yl]methyl]-2-fluorobenzamide has a molecular weight of 402.86 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[1-(4-cyano-1-methylpyrrole-2-carbonyl)piperidin-4-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 131930580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).