N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-(2,4,6-trichlorophenoxy)pyridine-3-carboxamide

C27H27Cl3N4O4 — CID 75237829

IUPACN-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-(2,4,6-trichlorophenoxy)pyridine-3-carboxamide
SMILESCN1CCN(C(=O)C(COCc2ccccc2)NC(=O)c2cccnc2Oc2c(Cl)cc(Cl)cc2Cl)CC1
InChIInChI=1S/C27H27Cl3N4O4/c1-33-10-12-34(13-11-33)27(36)23(17-37-16-18-6-3-2-4-7-18)32-25(35)20-8-5-9-31-26(20)38-24-21(29)14-19(28)15-22(24)30/h2-9,14-15,23H,10-13,16-17H2,1H3,(H,32,35)
InChIKeyODWWHHVCUUJUSE-UHFFFAOYSA-N
MW577.90 g/mol
LogP4.92
Rot. Bonds9

About N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-(2,4,6-trichlorophenoxy)pyridine-3-carboxamide

N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-(2,4,6-trichlorophenoxy)pyridine-3-carboxamide (PubChem CID 75237829) has the molecular formula C27H27Cl3N4O4 and a molecular weight of 577.90 g/mol. Its IUPAC name is N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-(2,4,6-trichlorophenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-(2,4,6-trichlorophenoxy)pyridine-3-carboxamide
PubChem CID75237829
Molecular FormulaC27H27Cl3N4O4
Molecular Weight577.90 g/mol
Exact Mass576.11
IUPAC NameN-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-(2,4,6-trichlorophenoxy)pyridine-3-carboxamide
SMILESCN1CCN(C(=O)C(COCc2ccccc2)NC(=O)c2cccnc2Oc2c(Cl)cc(Cl)cc2Cl)CC1
InChIInChI=1S/C27H27Cl3N4O4/c1-33-10-12-34(13-11-33)27(36)23(17-37-16-18-6-3-2-4-7-18)32-25(35)20-8-5-9-31-26(20)38-24-21(29)14-19(28)15-22(24)30/h2-9,14-15,23H,10-13,16-17H2,1H3,(H,32,35)
InChIKeyODWWHHVCUUJUSE-UHFFFAOYSA-N
XLogP4.92
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.90
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,6-difluorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
CID 75237587
2-[2-chloro-5-(trifluoromethyl)phenoxy]-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
CID 75237781
2-(2-benzyl-4-chlorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
CID 75237827
2-[2-chloro-5-(trifluoromethyl)phenoxy]-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
CID 46869369
2-(4-chlorophenoxy)-N-[3-[(4-methylphenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 75238024
2-(2-chloro-4-fluorophenoxy)-N-[3-[(4-fluorophenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 75237702
N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 46869621
2-(2,4-dichlorophenoxy)-N-[1-[(1-methylpiperidin-4-yl)amino]-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
CID 75237780
2-(2,4-dichlorophenoxy)-N-[(2R)-1-[(1-methylpiperidin-4-yl)amino]-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
CID 46869368
N-[(2R)-3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(2,4-dichlorophenoxy)pyridine-3-carboxamide
CID 46869298
2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
CID 46869759
2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-1-[methyl-(1-methylpiperidin-4-yl)amino]-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
CID 70856919

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-(2,4,6-trichlorophenoxy)pyridine-3-carboxamide?
The IUPAC name of N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-(2,4,6-trichlorophenoxy)pyridine-3-carboxamide (CID 75237829) is N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-(2,4,6-trichlorophenoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-(2,4,6-trichlorophenoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-(2,4,6-trichlorophenoxy)pyridine-3-carboxamide is CN1CCN(C(=O)C(COCc2ccccc2)NC(=O)c2cccnc2Oc2c(Cl)cc(Cl)cc2Cl)CC1.
What is the InChIKey of N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-(2,4,6-trichlorophenoxy)pyridine-3-carboxamide?
The InChIKey is ODWWHHVCUUJUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl3N4O4/c1-33-10-12-34(13-11-33)27(36)23(17-37-16-18-6-3-2-4-7-18)32-25(35)20-8-5-9-31-26(20)38-24-21(29)14-19(28)15-22(24)30/h2-9,14-15,23H,10-13,16-17H2,1H3,(H,32,35).
What are the key properties of N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-(2,4,6-trichlorophenoxy)pyridine-3-carboxamide?
N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-(2,4,6-trichlorophenoxy)pyridine-3-carboxamide has a molecular weight of 577.90 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-(2,4,6-trichlorophenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 75237829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).