1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide

C36H43FN4O3 — CID 75214882

About 1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide

1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide (PubChem CID 75214882) has the molecular formula C36H43FN4O3 and a molecular weight of 598.76 g/mol. Its IUPAC name is 1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide
• PubChem CID: 75214882
• Molecular Formula: C36H43FN4O3
• Molecular Weight: 598.76 g/mol
• Exact Mass: 598.33
• IUPAC Name: 1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide
• SMILES: Cc1ccc(NC(=O)C2CCCN(C(=O)c3c(C)cccc3F)C2c2ccc(NC3CCOCC3)cc2)cc1N1CCCC1
• InChI: InChI=1S/C36H43FN4O3/c1-24-10-13-29(23-32(24)40-18-3-4-19-40)39-35(42)30-8-6-20-41(36(43)33-25(2)7-5-9-31(33)37)34(30)26-11-14-27(15-12-26)38-28-16-21-44-22-17-28/h5,7,9-15,23,28,30,34,38H,3-4,6,8,16-22H2,1-2H3,(H,39,42)
• InChIKey: YREFKFVOCHEICX-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.76
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide?

The IUPAC name of 1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide (CID 75214882) is 1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide?

The canonical SMILES for 1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide is Cc1ccc(NC(=O)C2CCCN(C(=O)c3c(C)cccc3F)C2c2ccc(NC3CCOCC3)cc2)cc1N1CCCC1.

What is the InChIKey of 1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide?

The InChIKey is YREFKFVOCHEICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FN4O3/c1-24-10-13-29(23-32(24)40-18-3-4-19-40)39-35(42)30-8-6-20-41(36(43)33-25(2)7-5-9-31(33)37)34(30)26-11-14-27(15-12-26)38-28-16-21-44-22-17-28/h5,7,9-15,23,28,30,34,38H,3-4,6,8,16-22H2,1-2H3,(H,39,42).

What are the key properties of 1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide?

1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide has a molecular weight of 598.76 g/mol, XLogP of 6.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 75214882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).