tert-butyl-[1-[4-(4-cyano-3-fluorophenyl)-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid

C22H26FN5O3 — CID 122621364

IUPACtert-butyl-[1-[4-(4-cyano-3-fluorophenyl)-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid
SMILESCOc1cc(-c2ccc(C#N)c(F)c2)nc(N2CCC(N(C(=O)O)C(C)(C)C)CC2)n1
InChIInChI=1S/C22H26FN5O3/c1-22(2,3)28(21(29)30)16-7-9-27(10-8-16)20-25-18(12-19(26-20)31-4)14-5-6-15(13-24)17(23)11-14/h5-6,11-12,16H,7-10H2,1-4H3,(H,29,30)
InChIKeyPHWTYQBLTYYWEF-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.91
Rot. Bonds4

About tert-butyl-[1-[4-(4-cyano-3-fluorophenyl)-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid

tert-butyl-[1-[4-(4-cyano-3-fluorophenyl)-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid (PubChem CID 122621364) has the molecular formula C22H26FN5O3 and a molecular weight of 427.48 g/mol. Its IUPAC name is tert-butyl-[1-[4-(4-cyano-3-fluorophenyl)-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[4-(4-cyano-3-fluorophenyl)-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid
PubChem CID122621364
Molecular FormulaC22H26FN5O3
Molecular Weight427.48 g/mol
Exact Mass427.20
IUPAC Nametert-butyl-[1-[4-(4-cyano-3-fluorophenyl)-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid
SMILESCOc1cc(-c2ccc(C#N)c(F)c2)nc(N2CCC(N(C(=O)O)C(C)(C)C)CC2)n1
InChIInChI=1S/C22H26FN5O3/c1-22(2,3)28(21(29)30)16-7-9-27(10-8-16)20-25-18(12-19(26-20)31-4)14-5-6-15(13-24)17(23)11-14/h5-6,11-12,16H,7-10H2,1-4H3,(H,29,30)
InChIKeyPHWTYQBLTYYWEF-UHFFFAOYSA-N
XLogP3.91
TPSA102.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[4-(4-cyano-3-fluorophenyl)-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[4-(4-cyano-3-fluorophenyl)-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid (CID 122621364) is tert-butyl-[1-[4-(4-cyano-3-fluorophenyl)-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[4-(4-cyano-3-fluorophenyl)-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[4-(4-cyano-3-fluorophenyl)-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid is COc1cc(-c2ccc(C#N)c(F)c2)nc(N2CCC(N(C(=O)O)C(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl-[1-[4-(4-cyano-3-fluorophenyl)-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid?
The InChIKey is PHWTYQBLTYYWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O3/c1-22(2,3)28(21(29)30)16-7-9-27(10-8-16)20-25-18(12-19(26-20)31-4)14-5-6-15(13-24)17(23)11-14/h5-6,11-12,16H,7-10H2,1-4H3,(H,29,30).
What are the key properties of tert-butyl-[1-[4-(4-cyano-3-fluorophenyl)-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid?
tert-butyl-[1-[4-(4-cyano-3-fluorophenyl)-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid has a molecular weight of 427.48 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[4-(4-cyano-3-fluorophenyl)-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 122621364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).