N-[3-[cyanomethyl(methyl)amino]phenyl]-2-fluoro-4-[3-[N-(2-fluorobenzoyl)-3-(1H-1,2,4-triazol-5-ylmethylamino)anilino]-2-methylpropyl]-N-(2-methylpropyl)benzamide

C40H42F2N8O2 — CID 167484744

IUPACN-[3-[cyanomethyl(methyl)amino]phenyl]-2-fluoro-4-[3-[N-(2-fluorobenzoyl)-3-(1H-1,2,4-triazol-5-ylmethylamino)anilino]-2-methylpropyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(C(=O)c1ccc(CC(C)CN(C(=O)c2ccccc2F)c2cccc(NCc3ncn[nH]3)c2)cc1F)c1cccc(N(C)CC#N)c1
InChIInChI=1S/C40H42F2N8O2/c1-27(2)24-49(33-12-8-10-31(22-33)48(4)18-17-43)40(52)35-16-15-29(20-37(35)42)19-28(3)25-50(39(51)34-13-5-6-14-36(34)41)32-11-7-9-30(21-32)44-23-38-45-26-46-47-38/h5-16,20-22,26-28,44H,18-19,23-25H2,1-4H3,(H,45,46,47)
InChIKeyXBVWLXQOBLCIPE-UHFFFAOYSA-N
MW704.83 g/mol
LogP7.48
Rot. Bonds15

About N-[3-[cyanomethyl(methyl)amino]phenyl]-2-fluoro-4-[3-[N-(2-fluorobenzoyl)-3-(1H-1,2,4-triazol-5-ylmethylamino)anilino]-2-methylpropyl]-N-(2-methylpropyl)benzamide

N-[3-[cyanomethyl(methyl)amino]phenyl]-2-fluoro-4-[3-[N-(2-fluorobenzoyl)-3-(1H-1,2,4-triazol-5-ylmethylamino)anilino]-2-methylpropyl]-N-(2-methylpropyl)benzamide (PubChem CID 167484744) has the molecular formula C40H42F2N8O2 and a molecular weight of 704.83 g/mol. Its IUPAC name is N-[3-[cyanomethyl(methyl)amino]phenyl]-2-fluoro-4-[3-[N-(2-fluorobenzoyl)-3-(1H-1,2,4-triazol-5-ylmethylamino)anilino]-2-methylpropyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-[3-[cyanomethyl(methyl)amino]phenyl]-2-fluoro-4-[3-[N-(2-fluorobenzoyl)-3-(1H-1,2,4-triazol-5-ylmethylamino)anilino]-2-methylpropyl]-N-(2-methylpropyl)benzamide
PubChem CID167484744
Molecular FormulaC40H42F2N8O2
Molecular Weight704.83 g/mol
Exact Mass704.34
IUPAC NameN-[3-[cyanomethyl(methyl)amino]phenyl]-2-fluoro-4-[3-[N-(2-fluorobenzoyl)-3-(1H-1,2,4-triazol-5-ylmethylamino)anilino]-2-methylpropyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(C(=O)c1ccc(CC(C)CN(C(=O)c2ccccc2F)c2cccc(NCc3ncn[nH]3)c2)cc1F)c1cccc(N(C)CC#N)c1
InChIInChI=1S/C40H42F2N8O2/c1-27(2)24-49(33-12-8-10-31(22-33)48(4)18-17-43)40(52)35-16-15-29(20-37(35)42)19-28(3)25-50(39(51)34-13-5-6-14-36(34)41)32-11-7-9-30(21-32)44-23-38-45-26-46-47-38/h5-16,20-22,26-28,44H,18-19,23-25H2,1-4H3,(H,45,46,47)
InChIKeyXBVWLXQOBLCIPE-UHFFFAOYSA-N
XLogP7.48
TPSA121.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyanomethyl(methyl)amino]phenyl]-2-fluoro-4-[3-[N-(2-fluorobenzoyl)-3-(1H-1,2,4-triazol-5-ylmethylamino)anilino]-2-methylpropyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of N-[3-[cyanomethyl(methyl)amino]phenyl]-2-fluoro-4-[3-[N-(2-fluorobenzoyl)-3-(1H-1,2,4-triazol-5-ylmethylamino)anilino]-2-methylpropyl]-N-(2-methylpropyl)benzamide (CID 167484744) is N-[3-[cyanomethyl(methyl)amino]phenyl]-2-fluoro-4-[3-[N-(2-fluorobenzoyl)-3-(1H-1,2,4-triazol-5-ylmethylamino)anilino]-2-methylpropyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-[3-[cyanomethyl(methyl)amino]phenyl]-2-fluoro-4-[3-[N-(2-fluorobenzoyl)-3-(1H-1,2,4-triazol-5-ylmethylamino)anilino]-2-methylpropyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-[3-[cyanomethyl(methyl)amino]phenyl]-2-fluoro-4-[3-[N-(2-fluorobenzoyl)-3-(1H-1,2,4-triazol-5-ylmethylamino)anilino]-2-methylpropyl]-N-(2-methylpropyl)benzamide is CC(C)CN(C(=O)c1ccc(CC(C)CN(C(=O)c2ccccc2F)c2cccc(NCc3ncn[nH]3)c2)cc1F)c1cccc(N(C)CC#N)c1.
What is the InChIKey of N-[3-[cyanomethyl(methyl)amino]phenyl]-2-fluoro-4-[3-[N-(2-fluorobenzoyl)-3-(1H-1,2,4-triazol-5-ylmethylamino)anilino]-2-methylpropyl]-N-(2-methylpropyl)benzamide?
The InChIKey is XBVWLXQOBLCIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F2N8O2/c1-27(2)24-49(33-12-8-10-31(22-33)48(4)18-17-43)40(52)35-16-15-29(20-37(35)42)19-28(3)25-50(39(51)34-13-5-6-14-36(34)41)32-11-7-9-30(21-32)44-23-38-45-26-46-47-38/h5-16,20-22,26-28,44H,18-19,23-25H2,1-4H3,(H,45,46,47).
What are the key properties of N-[3-[cyanomethyl(methyl)amino]phenyl]-2-fluoro-4-[3-[N-(2-fluorobenzoyl)-3-(1H-1,2,4-triazol-5-ylmethylamino)anilino]-2-methylpropyl]-N-(2-methylpropyl)benzamide?
N-[3-[cyanomethyl(methyl)amino]phenyl]-2-fluoro-4-[3-[N-(2-fluorobenzoyl)-3-(1H-1,2,4-triazol-5-ylmethylamino)anilino]-2-methylpropyl]-N-(2-methylpropyl)benzamide has a molecular weight of 704.83 g/mol, XLogP of 7.48, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyanomethyl(methyl)amino]phenyl]-2-fluoro-4-[3-[N-(2-fluorobenzoyl)-3-(1H-1,2,4-triazol-5-ylmethylamino)anilino]-2-methylpropyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 167484744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).