2,6-difluoro-N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide

C22H23F2N5O3 — CID 56523573

IUPAC2,6-difluoro-N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)[C@@H](NC(=O)c3c(F)cccc3F)C(C)C)n2)cc1
InChIInChI=1S/C22H23F2N5O3/c1-12(2)19(27-21(30)18-15(23)5-4-6-16(18)24)22(31)25-11-17-26-20(29-28-17)13-7-9-14(32-3)10-8-13/h4-10,12,19H,11H2,1-3H3,(H,25,31)(H,27,30)(H,26,28,29)/t19-/m0/s1
InChIKeyNRPIBOUNEIBESD-IBGZPJMESA-N
MW443.45 g/mol
LogP2.83
Rot. Bonds8

About 2,6-difluoro-N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide

2,6-difluoro-N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 56523573) has the molecular formula C22H23F2N5O3 and a molecular weight of 443.45 g/mol. Its IUPAC name is 2,6-difluoro-N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID56523573
Molecular FormulaC22H23F2N5O3
Molecular Weight443.45 g/mol
Exact Mass443.18
IUPAC Name2,6-difluoro-N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)[C@@H](NC(=O)c3c(F)cccc3F)C(C)C)n2)cc1
InChIInChI=1S/C22H23F2N5O3/c1-12(2)19(27-21(30)18-15(23)5-4-6-16(18)24)22(31)25-11-17-26-20(29-28-17)13-7-9-14(32-3)10-8-13/h4-10,12,19H,11H2,1-3H3,(H,25,31)(H,27,30)(H,26,28,29)/t19-/m0/s1
InChIKeyNRPIBOUNEIBESD-IBGZPJMESA-N
XLogP2.83
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2,6-difluoro-N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 56523573) is 2,6-difluoro-N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide is COc1ccc(-c2n[nH]c(CNC(=O)[C@@H](NC(=O)c3c(F)cccc3F)C(C)C)n2)cc1.
What is the InChIKey of 2,6-difluoro-N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is NRPIBOUNEIBESD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23F2N5O3/c1-12(2)19(27-21(30)18-15(23)5-4-6-16(18)24)22(31)25-11-17-26-20(29-28-17)13-7-9-14(32-3)10-8-13/h4-10,12,19H,11H2,1-3H3,(H,25,31)(H,27,30)(H,26,28,29)/t19-/m0/s1.
What are the key properties of 2,6-difluoro-N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
2,6-difluoro-N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 443.45 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 56523573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).