2-[4-(3,5-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide

C27H30Cl2N4O — CID 71585875

IUPAC2-[4-(3,5-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide
SMILESCC(C)Cc1cc(CNC(=O)CN2CC=C(c3cc(Cl)cc(Cl)c3)CC2)nn1-c1ccccc1
InChIInChI=1S/C27H30Cl2N4O/c1-19(2)12-26-16-24(31-33(26)25-6-4-3-5-7-25)17-30-27(34)18-32-10-8-20(9-11-32)21-13-22(28)15-23(29)14-21/h3-8,13-16,19H,9-12,17-18H2,1-2H3,(H,30,34)
InChIKeyDJBVFAUOHBCDRL-UHFFFAOYSA-N
MW497.47 g/mol
LogP5.78
Rot. Bonds8

About 2-[4-(3,5-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide

2-[4-(3,5-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide (PubChem CID 71585875) has the molecular formula C27H30Cl2N4O and a molecular weight of 497.47 g/mol. Its IUPAC name is 2-[4-(3,5-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-(3,5-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide
PubChem CID71585875
Molecular FormulaC27H30Cl2N4O
Molecular Weight497.47 g/mol
Exact Mass496.18
IUPAC Name2-[4-(3,5-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide
SMILESCC(C)Cc1cc(CNC(=O)CN2CC=C(c3cc(Cl)cc(Cl)c3)CC2)nn1-c1ccccc1
InChIInChI=1S/C27H30Cl2N4O/c1-19(2)12-26-16-24(31-33(26)25-6-4-3-5-7-25)17-30-27(34)18-32-10-8-20(9-11-32)21-13-22(28)15-23(29)14-21/h3-8,13-16,19H,9-12,17-18H2,1-2H3,(H,30,34)
InChIKeyDJBVFAUOHBCDRL-UHFFFAOYSA-N
XLogP5.78
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide?
The IUPAC name of 2-[4-(3,5-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide (CID 71585875) is 2-[4-(3,5-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide.
What is the SMILES notation for 2-[4-(3,5-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide?
The canonical SMILES for 2-[4-(3,5-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide is CC(C)Cc1cc(CNC(=O)CN2CC=C(c3cc(Cl)cc(Cl)c3)CC2)nn1-c1ccccc1.
What is the InChIKey of 2-[4-(3,5-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide?
The InChIKey is DJBVFAUOHBCDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O/c1-19(2)12-26-16-24(31-33(26)25-6-4-3-5-7-25)17-30-27(34)18-32-10-8-20(9-11-32)21-13-22(28)15-23(29)14-21/h3-8,13-16,19H,9-12,17-18H2,1-2H3,(H,30,34).
What are the key properties of 2-[4-(3,5-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide?
2-[4-(3,5-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide has a molecular weight of 497.47 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide is sourced from PubChem (CID 71585875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).