[4-[[2-[3-[3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid

C32H38FN5O5 — CID 68548369

IUPAC[4-[[2-[3-[3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid
SMILESC[C@@H]1CN(Cc2cc(-c3cccc(Oc4ncc(F)cc4C(=O)NC4CCC(NC(=O)O)CC4)c3)ccc2O)C[C@H](C)N1
InChIInChI=1S/C32H38FN5O5/c1-19-16-38(17-20(2)35-19)18-23-12-22(6-11-29(23)39)21-4-3-5-27(13-21)43-31-28(14-24(33)15-34-31)30(40)36-25-7-9-26(10-8-25)37-32(41)42/h3-6,11-15,19-20,25-26,35,37,39H,7-10,16-18H2,1-2H3,(H,36,40)(H,41,42)/t19-,20+,25?,26?
InChIKeyFOLOXQYHHCNKDZ-ADXLDGDMSA-N
MW591.68 g/mol
LogP4.88
Rot. Bonds8

About [4-[[2-[3-[3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid

[4-[[2-[3-[3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid (PubChem CID 68548369) has the molecular formula C32H38FN5O5 and a molecular weight of 591.68 g/mol. Its IUPAC name is [4-[[2-[3-[3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[2-[3-[3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid
PubChem CID68548369
Molecular FormulaC32H38FN5O5
Molecular Weight591.68 g/mol
Exact Mass591.29
IUPAC Name[4-[[2-[3-[3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid
SMILESC[C@@H]1CN(Cc2cc(-c3cccc(Oc4ncc(F)cc4C(=O)NC4CCC(NC(=O)O)CC4)c3)ccc2O)C[C@H](C)N1
InChIInChI=1S/C32H38FN5O5/c1-19-16-38(17-20(2)35-19)18-23-12-22(6-11-29(23)39)21-4-3-5-27(13-21)43-31-28(14-24(33)15-34-31)30(40)36-25-7-9-26(10-8-25)37-32(41)42/h3-6,11-15,19-20,25-26,35,37,39H,7-10,16-18H2,1-2H3,(H,36,40)(H,41,42)/t19-,20+,25?,26?
InChIKeyFOLOXQYHHCNKDZ-ADXLDGDMSA-N
XLogP4.88
TPSA136.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.68
LogP ≤ 54.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze [4-[[2-[3-[3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-[3-[3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [4-[[2-[3-[3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid (CID 68548369) is [4-[[2-[3-[3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[2-[3-[3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[2-[3-[3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid is C[C@@H]1CN(Cc2cc(-c3cccc(Oc4ncc(F)cc4C(=O)NC4CCC(NC(=O)O)CC4)c3)ccc2O)C[C@H](C)N1.
What is the InChIKey of [4-[[2-[3-[3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?
The InChIKey is FOLOXQYHHCNKDZ-ADXLDGDMSA-N. The full InChI is InChI=1S/C32H38FN5O5/c1-19-16-38(17-20(2)35-19)18-23-12-22(6-11-29(23)39)21-4-3-5-27(13-21)43-31-28(14-24(33)15-34-31)30(40)36-25-7-9-26(10-8-25)37-32(41)42/h3-6,11-15,19-20,25-26,35,37,39H,7-10,16-18H2,1-2H3,(H,36,40)(H,41,42)/t19-,20+,25?,26?.
What are the key properties of [4-[[2-[3-[3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?
[4-[[2-[3-[3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid has a molecular weight of 591.68 g/mol, XLogP of 4.88, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[3-[3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 68548369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).