N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1-methyl-N-(oxan-4-yl)-1,2,4-triazole-3-carboxamide;methyl 3-[2-fluoro-5-[[(1-methyl-1,2,4-triazole-3-carbonyl)-(oxan-4-yl)amino]methyl]phenyl]benzoate

C47H50F2N8O7 — CID 161172911

IUPACN-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1-methyl-N-(oxan-4-yl)-1,2,4-triazole-3-carboxamide;methyl 3-[2-fluoro-5-[[(1-methyl-1,2,4-triazole-3-carbonyl)-(oxan-4-yl)amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(CN(C(=O)c3ncn(C)n3)C3CCOCC3)ccc2F)c1.Cn1cnc(C(=O)N(Cc2ccc(F)c(-c3cccc(CO)c3)c2)C2CCOCC2)n1
InChIInChI=1S/C24H25FN4O4.C23H25FN4O3/c1-28-15-26-22(27-28)23(30)29(19-8-10-33-11-9-19)14-16-6-7-21(25)20(12-16)17-4-3-5-18(13-17)24(31)32-2;1-27-15-25-22(26-27)23(30)28(19-7-9-31-10-8-19)13-16-5-6-21(24)20(12-16)18-4-2-3-17(11-18)14-29/h3-7,12-13,15,19H,8-11,14H2,1-2H3;2-6,11-12,15,19,29H,7-10,13-14H2,1H3
InChIKeyURKRGHYNDVPCQD-UHFFFAOYSA-N
MW876.96 g/mol
LogP6.16
Rot. Bonds12

About N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1-methyl-N-(oxan-4-yl)-1,2,4-triazole-3-carboxamide;methyl 3-[2-fluoro-5-[[(1-methyl-1,2,4-triazole-3-carbonyl)-(oxan-4-yl)amino]methyl]phenyl]benzoate

N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1-methyl-N-(oxan-4-yl)-1,2,4-triazole-3-carboxamide;methyl 3-[2-fluoro-5-[[(1-methyl-1,2,4-triazole-3-carbonyl)-(oxan-4-yl)amino]methyl]phenyl]benzoate (PubChem CID 161172911) has the molecular formula C47H50F2N8O7 and a molecular weight of 876.96 g/mol. Its IUPAC name is N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1-methyl-N-(oxan-4-yl)-1,2,4-triazole-3-carboxamide;methyl 3-[2-fluoro-5-[[(1-methyl-1,2,4-triazole-3-carbonyl)-(oxan-4-yl)amino]methyl]phenyl]benzoate.

Molecular Properties

Compound NameN-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1-methyl-N-(oxan-4-yl)-1,2,4-triazole-3-carboxamide;methyl 3-[2-fluoro-5-[[(1-methyl-1,2,4-triazole-3-carbonyl)-(oxan-4-yl)amino]methyl]phenyl]benzoate
PubChem CID161172911
Molecular FormulaC47H50F2N8O7
Molecular Weight876.96 g/mol
Exact Mass876.38
IUPAC NameN-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1-methyl-N-(oxan-4-yl)-1,2,4-triazole-3-carboxamide;methyl 3-[2-fluoro-5-[[(1-methyl-1,2,4-triazole-3-carbonyl)-(oxan-4-yl)amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(CN(C(=O)c3ncn(C)n3)C3CCOCC3)ccc2F)c1.Cn1cnc(C(=O)N(Cc2ccc(F)c(-c3cccc(CO)c3)c2)C2CCOCC2)n1
InChIInChI=1S/C24H25FN4O4.C23H25FN4O3/c1-28-15-26-22(27-28)23(30)29(19-8-10-33-11-9-19)14-16-6-7-21(25)20(12-16)17-4-3-5-18(13-17)24(31)32-2;1-27-15-25-22(26-27)23(30)28(19-7-9-31-10-8-19)13-16-5-6-21(24)20(12-16)18-4-2-3-17(11-18)14-29/h3-7,12-13,15,19H,8-11,14H2,1-2H3;2-6,11-12,15,19,29H,7-10,13-14H2,1H3
InChIKeyURKRGHYNDVPCQD-UHFFFAOYSA-N
XLogP6.16
TPSA167.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.96
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1-methyl-N-(oxan-4-yl)-1,2,4-triazole-3-carboxamide;methyl 3-[2-fluoro-5-[[(1-methyl-1,2,4-triazole-3-carbonyl)-(oxan-4-yl)amino]methyl]phenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1-methyl-N-(oxan-4-yl)-1,2,4-triazole-3-carboxamide;methyl 3-[2-fluoro-5-[[(1-methyl-1,2,4-triazole-3-carbonyl)-(oxan-4-yl)amino]methyl]phenyl]benzoate?
The IUPAC name of N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1-methyl-N-(oxan-4-yl)-1,2,4-triazole-3-carboxamide;methyl 3-[2-fluoro-5-[[(1-methyl-1,2,4-triazole-3-carbonyl)-(oxan-4-yl)amino]methyl]phenyl]benzoate (CID 161172911) is N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1-methyl-N-(oxan-4-yl)-1,2,4-triazole-3-carboxamide;methyl 3-[2-fluoro-5-[[(1-methyl-1,2,4-triazole-3-carbonyl)-(oxan-4-yl)amino]methyl]phenyl]benzoate.
What is the SMILES notation for N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1-methyl-N-(oxan-4-yl)-1,2,4-triazole-3-carboxamide;methyl 3-[2-fluoro-5-[[(1-methyl-1,2,4-triazole-3-carbonyl)-(oxan-4-yl)amino]methyl]phenyl]benzoate?
The canonical SMILES for N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1-methyl-N-(oxan-4-yl)-1,2,4-triazole-3-carboxamide;methyl 3-[2-fluoro-5-[[(1-methyl-1,2,4-triazole-3-carbonyl)-(oxan-4-yl)amino]methyl]phenyl]benzoate is COC(=O)c1cccc(-c2cc(CN(C(=O)c3ncn(C)n3)C3CCOCC3)ccc2F)c1.Cn1cnc(C(=O)N(Cc2ccc(F)c(-c3cccc(CO)c3)c2)C2CCOCC2)n1.
What is the InChIKey of N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1-methyl-N-(oxan-4-yl)-1,2,4-triazole-3-carboxamide;methyl 3-[2-fluoro-5-[[(1-methyl-1,2,4-triazole-3-carbonyl)-(oxan-4-yl)amino]methyl]phenyl]benzoate?
The InChIKey is URKRGHYNDVPCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O4.C23H25FN4O3/c1-28-15-26-22(27-28)23(30)29(19-8-10-33-11-9-19)14-16-6-7-21(25)20(12-16)17-4-3-5-18(13-17)24(31)32-2;1-27-15-25-22(26-27)23(30)28(19-7-9-31-10-8-19)13-16-5-6-21(24)20(12-16)18-4-2-3-17(11-18)14-29/h3-7,12-13,15,19H,8-11,14H2,1-2H3;2-6,11-12,15,19,29H,7-10,13-14H2,1H3.
What are the key properties of N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1-methyl-N-(oxan-4-yl)-1,2,4-triazole-3-carboxamide;methyl 3-[2-fluoro-5-[[(1-methyl-1,2,4-triazole-3-carbonyl)-(oxan-4-yl)amino]methyl]phenyl]benzoate?
N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1-methyl-N-(oxan-4-yl)-1,2,4-triazole-3-carboxamide;methyl 3-[2-fluoro-5-[[(1-methyl-1,2,4-triazole-3-carbonyl)-(oxan-4-yl)amino]methyl]phenyl]benzoate has a molecular weight of 876.96 g/mol, XLogP of 6.16, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1-methyl-N-(oxan-4-yl)-1,2,4-triazole-3-carboxamide;methyl 3-[2-fluoro-5-[[(1-methyl-1,2,4-triazole-3-carbonyl)-(oxan-4-yl)amino]methyl]phenyl]benzoate is sourced from PubChem (CID 161172911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).