N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1,3-benzoxazole-4-carboxamide

C35H34FN5O5 — CID 90643912

About N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1,3-benzoxazole-4-carboxamide

N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1,3-benzoxazole-4-carboxamide (PubChem CID 90643912) has the molecular formula C35H34FN5O5 and a molecular weight of 623.69 g/mol. Its IUPAC name is N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1,3-benzoxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1,3-benzoxazole-4-carboxamide
• PubChem CID: 90643912
• Molecular Formula: C35H34FN5O5
• Molecular Weight: 623.69 g/mol
• Exact Mass: 623.25
• IUPAC Name: N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1,3-benzoxazole-4-carboxamide
• SMILES: CN(C)Cc1cc(O)ccc1-c1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)c3cccc4ocnc34)CC2)c1
• InChI: InChI=1S/C35H34FN5O5/c1-41(2)19-22-15-26(42)13-14-28(22)21-5-3-6-27(16-21)46-35-30(17-23(36)18-37-35)34(44)40-25-11-9-24(10-12-25)39-33(43)29-7-4-8-31-32(29)38-20-45-31/h3-8,13-18,20,24-25,42H,9-12,19H2,1-2H3,(H,39,43)(H,40,44)
• InChIKey: SNFZVTIPSJBSOR-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 129.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.69
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1,3-benzoxazole-4-carboxamide?

The IUPAC name of N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1,3-benzoxazole-4-carboxamide (CID 90643912) is N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1,3-benzoxazole-4-carboxamide.

What is the SMILES notation for N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1,3-benzoxazole-4-carboxamide?

The canonical SMILES for N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1,3-benzoxazole-4-carboxamide is CN(C)Cc1cc(O)ccc1-c1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)c3cccc4ocnc34)CC2)c1.

What is the InChIKey of N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1,3-benzoxazole-4-carboxamide?

The InChIKey is SNFZVTIPSJBSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O5/c1-41(2)19-22-15-26(42)13-14-28(22)21-5-3-6-27(16-21)46-35-30(17-23(36)18-37-35)34(44)40-25-11-9-24(10-12-25)39-33(43)29-7-4-8-31-32(29)38-20-45-31/h3-8,13-18,20,24-25,42H,9-12,19H2,1-2H3,(H,39,43)(H,40,44).

What are the key properties of N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1,3-benzoxazole-4-carboxamide?

N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1,3-benzoxazole-4-carboxamide has a molecular weight of 623.69 g/mol, XLogP of 6.06, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 90643912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).