(2R)-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]piperidine-3-carboxamide

C34H40FN3O2 — CID 130231865

About (2R)-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]piperidine-3-carboxamide

(2R)-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]piperidine-3-carboxamide (PubChem CID 130231865) has the molecular formula C34H40FN3O2 and a molecular weight of 541.71 g/mol. Its IUPAC name is (2R)-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]piperidine-3-carboxamide
• PubChem CID: 130231865
• Molecular Formula: C34H40FN3O2
• Molecular Weight: 541.71 g/mol
• Exact Mass: 541.31
• IUPAC Name: (2R)-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]piperidine-3-carboxamide
• SMILES: Cc1ccc(NC(=O)C2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(CN3CCCC3C)cc2)cc1C
• InChI: InChI=1S/C34H40FN3O2/c1-22-12-17-28(20-24(22)3)36-33(39)29-10-7-19-38(34(40)31-23(2)8-5-11-30(31)35)32(29)27-15-13-26(14-16-27)21-37-18-6-9-25(37)4/h5,8,11-17,20,25,29,32H,6-7,9-10,18-19,21H2,1-4H3,(H,36,39)/t25?,29?,32-/m0/s1
• InChIKey: MWHWWKPLWMOQEG-LJFSSFFFSA-N
• XLogP: 6.97
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.71
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]piperidine-3-carboxamide?

The IUPAC name of (2R)-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]piperidine-3-carboxamide (CID 130231865) is (2R)-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]piperidine-3-carboxamide.

What is the SMILES notation for (2R)-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]piperidine-3-carboxamide?

The canonical SMILES for (2R)-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]piperidine-3-carboxamide is Cc1ccc(NC(=O)C2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(CN3CCCC3C)cc2)cc1C.

What is the InChIKey of (2R)-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]piperidine-3-carboxamide?

The InChIKey is MWHWWKPLWMOQEG-LJFSSFFFSA-N. The full InChI is InChI=1S/C34H40FN3O2/c1-22-12-17-28(20-24(22)3)36-33(39)29-10-7-19-38(34(40)31-23(2)8-5-11-30(31)35)32(29)27-15-13-26(14-16-27)21-37-18-6-9-25(37)4/h5,8,11-17,20,25,29,32H,6-7,9-10,18-19,21H2,1-4H3,(H,36,39)/t25?,29?,32-/m0/s1.

What are the key properties of (2R)-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]piperidine-3-carboxamide?

(2R)-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]piperidine-3-carboxamide has a molecular weight of 541.71 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 130231865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).