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

C34H42FN5O4 — CID 68553416

IUPAC[4-[[2-[3-[3-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid
SMILESC[C@@H]1CN(CCCc2cccc(-c3cccc(Oc4ncc(F)cc4C(=O)NC4CCC(NC(=O)O)CC4)c3)c2)C[C@H](C)N1
InChIInChI=1S/C34H42FN5O4/c1-22-20-40(21-23(2)37-22)15-5-7-24-6-3-8-25(16-24)26-9-4-10-30(17-26)44-33-31(18-27(35)19-36-33)32(41)38-28-11-13-29(14-12-28)39-34(42)43/h3-4,6,8-10,16-19,22-23,28-29,37,39H,5,7,11-15,20-21H2,1-2H3,(H,38,41)(H,42,43)/t22-,23+,28?,29?
InChIKeyZJTLGVAOAAIHLH-RJAVSUSUSA-N
MW603.74 g/mol
LogP5.60
Rot. Bonds10

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

[4-[[2-[3-[3-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid (PubChem CID 68553416) has the molecular formula C34H42FN5O4 and a molecular weight of 603.74 g/mol. Its IUPAC name is [4-[[2-[3-[3-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[2-[3-[3-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid
PubChem CID68553416
Molecular FormulaC34H42FN5O4
Molecular Weight603.74 g/mol
Exact Mass603.32
IUPAC Name[4-[[2-[3-[3-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid
SMILESC[C@@H]1CN(CCCc2cccc(-c3cccc(Oc4ncc(F)cc4C(=O)NC4CCC(NC(=O)O)CC4)c3)c2)C[C@H](C)N1
InChIInChI=1S/C34H42FN5O4/c1-22-20-40(21-23(2)37-22)15-5-7-24-6-3-8-25(16-24)26-9-4-10-30(17-26)44-33-31(18-27(35)19-36-33)32(41)38-28-11-13-29(14-12-28)39-34(42)43/h3-4,6,8-10,16-19,22-23,28-29,37,39H,5,7,11-15,20-21H2,1-2H3,(H,38,41)(H,42,43)/t22-,23+,28?,29?
InChIKeyZJTLGVAOAAIHLH-RJAVSUSUSA-N
XLogP5.60
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.74
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-[3-[3-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [4-[[2-[3-[3-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid (CID 68553416) is [4-[[2-[3-[3-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[2-[3-[3-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[2-[3-[3-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid is C[C@@H]1CN(CCCc2cccc(-c3cccc(Oc4ncc(F)cc4C(=O)NC4CCC(NC(=O)O)CC4)c3)c2)C[C@H](C)N1.
What is the InChIKey of [4-[[2-[3-[3-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?
The InChIKey is ZJTLGVAOAAIHLH-RJAVSUSUSA-N. The full InChI is InChI=1S/C34H42FN5O4/c1-22-20-40(21-23(2)37-22)15-5-7-24-6-3-8-25(16-24)26-9-4-10-30(17-26)44-33-31(18-27(35)19-36-33)32(41)38-28-11-13-29(14-12-28)39-34(42)43/h3-4,6,8-10,16-19,22-23,28-29,37,39H,5,7,11-15,20-21H2,1-2H3,(H,38,41)(H,42,43)/t22-,23+,28?,29?.
What are the key properties of [4-[[2-[3-[3-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?
[4-[[2-[3-[3-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid has a molecular weight of 603.74 g/mol, XLogP of 5.60, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[3-[3-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 68553416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).