5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)propyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;molecular hydrogen

C27H39Cl2N5O — CID 158375694

IUPAC5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)propyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;molecular hydrogen
SMILESCCNC(=O)c1cnc(N2CCN(C3CCN([C@@H](CC)c4ccc(Cl)cc4)CC3)[C@@H](C)C2)c(Cl)c1.[H][H]
InChIInChI=1S/C27H37Cl2N5O.H2/c1-4-25(20-6-8-22(28)9-7-20)32-12-10-23(11-13-32)34-15-14-33(18-19(34)3)26-24(29)16-21(17-31-26)27(35)30-5-2;/h6-9,16-17,19,23,25H,4-5,10-15,18H2,1-3H3,(H,30,35);1H/t19-,25-;/m0./s1
InChIKeyGVDVGWOXRLHJLD-FEINMWSASA-N
MW520.55 g/mol
LogP5.51
Rot. Bonds7

About 5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)propyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;molecular hydrogen

5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)propyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;molecular hydrogen (PubChem CID 158375694) has the molecular formula C27H39Cl2N5O and a molecular weight of 520.55 g/mol. Its IUPAC name is 5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)propyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)propyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;molecular hydrogen
PubChem CID158375694
Molecular FormulaC27H39Cl2N5O
Molecular Weight520.55 g/mol
Exact Mass519.25
IUPAC Name5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)propyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;molecular hydrogen
SMILESCCNC(=O)c1cnc(N2CCN(C3CCN([C@@H](CC)c4ccc(Cl)cc4)CC3)[C@@H](C)C2)c(Cl)c1.[H][H]
InChIInChI=1S/C27H37Cl2N5O.H2/c1-4-25(20-6-8-22(28)9-7-20)32-12-10-23(11-13-32)34-15-14-33(18-19(34)3)26-24(29)16-21(17-31-26)27(35)30-5-2;/h6-9,16-17,19,23,25H,4-5,10-15,18H2,1-3H3,(H,30,35);1H/t19-,25-;/m0./s1
InChIKeyGVDVGWOXRLHJLD-FEINMWSASA-N
XLogP5.51
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 ≤ 55.51
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-[(1S)-1-(4-chlorophenyl)propyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;molecular hydrogen?
The IUPAC name of 5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)propyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;molecular hydrogen (CID 158375694) is 5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)propyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;molecular hydrogen.
What is the SMILES notation for 5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)propyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;molecular hydrogen?
The canonical SMILES for 5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)propyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;molecular hydrogen is CCNC(=O)c1cnc(N2CCN(C3CCN([C@@H](CC)c4ccc(Cl)cc4)CC3)[C@@H](C)C2)c(Cl)c1.[H][H].
What is the InChIKey of 5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)propyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;molecular hydrogen?
The InChIKey is GVDVGWOXRLHJLD-FEINMWSASA-N. The full InChI is InChI=1S/C27H37Cl2N5O.H2/c1-4-25(20-6-8-22(28)9-7-20)32-12-10-23(11-13-32)34-15-14-33(18-19(34)3)26-24(29)16-21(17-31-26)27(35)30-5-2;/h6-9,16-17,19,23,25H,4-5,10-15,18H2,1-3H3,(H,30,35);1H/t19-,25-;/m0./s1.
What are the key properties of 5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)propyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;molecular hydrogen?
5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)propyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;molecular hydrogen has a molecular weight of 520.55 g/mol, XLogP of 5.51, 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-[(1S)-1-(4-chlorophenyl)propyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 158375694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).