N-[(S)-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methylbutanamide

C23H29Cl2N3O — CID 92579029

About N-[(S)-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methylbutanamide

N-[(S)-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methylbutanamide (PubChem CID 92579029) has the molecular formula C23H29Cl2N3O and a molecular weight of 434.41 g/mol. Its IUPAC name is N-[(S)-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[(S)-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methylbutanamide
• PubChem CID: 92579029
• Molecular Formula: C23H29Cl2N3O
• Molecular Weight: 434.41 g/mol
• Exact Mass: 433.17
• IUPAC Name: N-[(S)-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methylbutanamide
• SMILES: CC(C)CC(=O)N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2ccc(Cl)c(Cl)c2)C1
• InChI: InChI=1S/C23H29Cl2N3O/c1-16(2)12-22(29)27-23(21-7-3-4-10-26-21)18-6-5-11-28(15-18)14-17-8-9-19(24)20(25)13-17/h3-4,7-10,13,16,18,23H,5-6,11-12,14-15H2,1-2H3,(H,27,29)/t18-,23+/m1/s1
• InChIKey: NLOUZHBDVCTNBO-JPYJTQIMSA-N
• XLogP: 5.50
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.41
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methylbutanamide?

The IUPAC name of N-[(S)-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methylbutanamide (CID 92579029) is N-[(S)-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methylbutanamide.

What is the SMILES notation for N-[(S)-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methylbutanamide?

The canonical SMILES for N-[(S)-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methylbutanamide is CC(C)CC(=O)N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2ccc(Cl)c(Cl)c2)C1.

What is the InChIKey of N-[(S)-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methylbutanamide?

The InChIKey is NLOUZHBDVCTNBO-JPYJTQIMSA-N. The full InChI is InChI=1S/C23H29Cl2N3O/c1-16(2)12-22(29)27-23(21-7-3-4-10-26-21)18-6-5-11-28(15-18)14-17-8-9-19(24)20(25)13-17/h3-4,7-10,13,16,18,23H,5-6,11-12,14-15H2,1-2H3,(H,27,29)/t18-,23+/m1/s1.

What are the key properties of N-[(S)-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methylbutanamide?

N-[(S)-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methylbutanamide has a molecular weight of 434.41 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methylbutanamide is sourced from PubChem (CID 92579029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).