5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;molecular hydrogen

C27H39Cl2N5O — CID 161221227

About 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;molecular hydrogen

5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;molecular hydrogen (PubChem CID 161221227) has the molecular formula C27H39Cl2N5O and a molecular weight of 520.55 g/mol. Its IUPAC name is 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;molecular hydrogen
• PubChem CID: 161221227
• Molecular Formula: C27H39Cl2N5O
• Molecular Weight: 520.55 g/mol
• Exact Mass: 519.25
• IUPAC Name: 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;molecular hydrogen
• SMILES: CC[C@H]1CN(c2ncc(C(=O)NC(C)C)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.[H][H]
• InChI: InChI=1S/C27H37Cl2N5O.H2/c1-4-23-18-33(26-25(29)15-21(16-30-26)27(35)31-19(2)3)13-14-34(23)24-9-11-32(12-10-24)17-20-5-7-22(28)8-6-20;/h5-8,15-16,19,23-24H,4,9-14,17-18H2,1-3H3,(H,31,35);1H/t23-;/m0./s1
• InChIKey: UXNPJPAGPJAZJK-BQAIUKQQSA-N
• XLogP: 5.34
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;molecular hydrogen?

The IUPAC name of 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;molecular hydrogen (CID 161221227) is 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;molecular hydrogen.

What is the SMILES notation for 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;molecular hydrogen?

The canonical SMILES for 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;molecular hydrogen is CC[C@H]1CN(c2ncc(C(=O)NC(C)C)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.[H][H].

What is the InChIKey of 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;molecular hydrogen?

The InChIKey is UXNPJPAGPJAZJK-BQAIUKQQSA-N. The full InChI is InChI=1S/C27H37Cl2N5O.H2/c1-4-23-18-33(26-25(29)15-21(16-30-26)27(35)31-19(2)3)13-14-34(23)24-9-11-32(12-10-24)17-20-5-7-22(28)8-6-20;/h5-8,15-16,19,23-24H,4,9-14,17-18H2,1-3H3,(H,31,35);1H/t23-;/m0./s1.

What are the key properties of 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;molecular hydrogen?

5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;molecular hydrogen has a molecular weight of 520.55 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 161221227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).