N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide

C20H19F2N5O3 — CID 55652073

IUPACN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCNC(=O)C(NC(=O)c1nnn(-c2cccc(OC)c2)c1C)c1ccc(F)c(F)c1
InChIInChI=1S/C20H19F2N5O3/c1-11-17(25-26-27(11)13-5-4-6-14(10-13)30-3)20(29)24-18(19(28)23-2)12-7-8-15(21)16(22)9-12/h4-10,18H,1-3H3,(H,23,28)(H,24,29)
InChIKeyXXHKABAZFWPIII-UHFFFAOYSA-N
MW415.40 g/mol
LogP2.08
Rot. Bonds6

About N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide

N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 55652073) has the molecular formula C20H19F2N5O3 and a molecular weight of 415.40 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID55652073
Molecular FormulaC20H19F2N5O3
Molecular Weight415.40 g/mol
Exact Mass415.15
IUPAC NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCNC(=O)C(NC(=O)c1nnn(-c2cccc(OC)c2)c1C)c1ccc(F)c(F)c1
InChIInChI=1S/C20H19F2N5O3/c1-11-17(25-26-27(11)13-5-4-6-14(10-13)30-3)20(29)24-18(19(28)23-2)12-7-8-15(21)16(22)9-12/h4-10,18H,1-3H3,(H,23,28)(H,24,29)
InChIKeyXXHKABAZFWPIII-UHFFFAOYSA-N
XLogP2.08
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55798793
N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55807505
1-(3-methoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 16648432
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55777633
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55512797
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 78841466
1-(3-methoxyphenyl)-5-methyl-N-(3-phenoxyphenyl)triazole-4-carboxamide
CID 55667186
N-(4-ethylphenyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 16648407
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55502212
N-[4-(furan-2-yl)butan-2-yl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55650551
1-(3-methoxyphenyl)-5-methyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]triazole-4-carboxamide
CID 35265921
N-[4-fluoro-3-[(2-methylfuran-3-carbonyl)amino]phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55723718

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide (CID 55652073) is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide is CNC(=O)C(NC(=O)c1nnn(-c2cccc(OC)c2)c1C)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is XXHKABAZFWPIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O3/c1-11-17(25-26-27(11)13-5-4-6-14(10-13)30-3)20(29)24-18(19(28)23-2)12-7-8-15(21)16(22)9-12/h4-10,18H,1-3H3,(H,23,28)(H,24,29).
What are the key properties of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 415.40 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 55652073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).