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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;molecular hydrogen
SMILESCC[C@H]1CN(c2ncc(C(=O)NC(C)C)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.[H][H]
InChIInChI=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
InChIKeyUXNPJPAGPJAZJK-BQAIUKQQSA-N
MW520.55 g/mol
LogP5.34
Rot. Bonds7

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 Name5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;molecular hydrogen
PubChem CID161221227
Molecular FormulaC27H39Cl2N5O
Molecular Weight520.55 g/mol
Exact Mass519.25
IUPAC Name5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;molecular hydrogen
SMILESCC[C@H]1CN(c2ncc(C(=O)NC(C)C)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.[H][H]
InChIInChI=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
InChIKeyUXNPJPAGPJAZJK-BQAIUKQQSA-N
XLogP5.34
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).

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