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

C32H38FN5O4 — CID 68550874

IUPAC[4-[[2-[3-[3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid
SMILESC[C@@H]1CN(Cc2cccc(-c3cccc(Oc4ncc(F)cc4C(=O)NC4CCC(NC(=O)O)CC4)c3)c2)C[C@H](C)N1
InChIInChI=1S/C32H38FN5O4/c1-20-17-38(18-21(2)35-20)19-22-5-3-6-23(13-22)24-7-4-8-28(14-24)42-31-29(15-25(33)16-34-31)30(39)36-26-9-11-27(12-10-26)37-32(40)41/h3-8,13-16,20-21,26-27,35,37H,9-12,17-19H2,1-2H3,(H,36,39)(H,40,41)/t20-,21+,26?,27?
InChIKeyIDADNFAQUBDETK-FTRDYKAISA-N
MW575.69 g/mol
LogP5.17
Rot. Bonds8

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

[4-[[2-[3-[3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid (PubChem CID 68550874) has the molecular formula C32H38FN5O4 and a molecular weight of 575.69 g/mol. Its IUPAC name is [4-[[2-[3-[3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]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]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid
PubChem CID68550874
Molecular FormulaC32H38FN5O4
Molecular Weight575.69 g/mol
Exact Mass575.29
IUPAC Name[4-[[2-[3-[3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid
SMILESC[C@@H]1CN(Cc2cccc(-c3cccc(Oc4ncc(F)cc4C(=O)NC4CCC(NC(=O)O)CC4)c3)c2)C[C@H](C)N1
InChIInChI=1S/C32H38FN5O4/c1-20-17-38(18-21(2)35-20)19-22-5-3-6-23(13-22)24-7-4-8-28(14-24)42-31-29(15-25(33)16-34-31)30(39)36-26-9-11-27(12-10-26)37-32(40)41/h3-8,13-16,20-21,26-27,35,37H,9-12,17-19H2,1-2H3,(H,36,39)(H,40,41)/t20-,21+,26?,27?
InChIKeyIDADNFAQUBDETK-FTRDYKAISA-N
XLogP5.17
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.69
LogP ≤ 55.17
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-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]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]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid (CID 68550874) is [4-[[2-[3-[3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]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]phenyl]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]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid is C[C@@H]1CN(Cc2cccc(-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-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?
The InChIKey is IDADNFAQUBDETK-FTRDYKAISA-N. The full InChI is InChI=1S/C32H38FN5O4/c1-20-17-38(18-21(2)35-20)19-22-5-3-6-23(13-22)24-7-4-8-28(14-24)42-31-29(15-25(33)16-34-31)30(39)36-26-9-11-27(12-10-26)37-32(40)41/h3-8,13-16,20-21,26-27,35,37H,9-12,17-19H2,1-2H3,(H,36,39)(H,40,41)/t20-,21+,26?,27?.
What are the key properties of [4-[[2-[3-[3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?
[4-[[2-[3-[3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid has a molecular weight of 575.69 g/mol, XLogP of 5.17, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[3-[3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 68550874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).