N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide

C32H33F3N5O4P — CID 24871680

IUPACN-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(CP(C)(C)=O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(c1)OCC(=O)N2
InChIInChI=1S/C32H33F3N5O4P/c1-21-4-6-24(15-23(21)7-5-22-14-28-30(36-17-22)38-29(41)19-44-28)31(42)37-26-9-8-25(27(16-26)32(33,34)35)18-39-10-12-40(13-11-39)20-45(2,3)43/h4,6,8-9,14-17H,10-13,18-20H2,1-3H3,(H,37,42)(H,36,38,41)
InChIKeyQQMBMGJOPAYRKV-UHFFFAOYSA-N
MW639.62 g/mol
LogP5.09
Rot. Bonds6

About N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide

N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide (PubChem CID 24871680) has the molecular formula C32H33F3N5O4P and a molecular weight of 639.62 g/mol. Its IUPAC name is N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide.

Molecular Properties

Compound NameN-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide
PubChem CID24871680
Molecular FormulaC32H33F3N5O4P
Molecular Weight639.62 g/mol
Exact Mass639.22
IUPAC NameN-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(CP(C)(C)=O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(c1)OCC(=O)N2
InChIInChI=1S/C32H33F3N5O4P/c1-21-4-6-24(15-23(21)7-5-22-14-28-30(36-17-22)38-29(41)19-44-28)31(42)37-26-9-8-25(27(16-26)32(33,34)35)18-39-10-12-40(13-11-39)20-45(2,3)43/h4,6,8-9,14-17H,10-13,18-20H2,1-3H3,(H,37,42)(H,36,38,41)
InChIKeyQQMBMGJOPAYRKV-UHFFFAOYSA-N
XLogP5.09
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.62
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide?
The IUPAC name of N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide (CID 24871680) is N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide.
What is the SMILES notation for N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide?
The canonical SMILES for N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(CP(C)(C)=O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(c1)OCC(=O)N2.
What is the InChIKey of N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide?
The InChIKey is QQMBMGJOPAYRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N5O4P/c1-21-4-6-24(15-23(21)7-5-22-14-28-30(36-17-22)38-29(41)19-44-28)31(42)37-26-9-8-25(27(16-26)32(33,34)35)18-39-10-12-40(13-11-39)20-45(2,3)43/h4,6,8-9,14-17H,10-13,18-20H2,1-3H3,(H,37,42)(H,36,38,41).
What are the key properties of N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide?
N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide has a molecular weight of 639.62 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)ethynyl]benzamide is sourced from PubChem (CID 24871680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).