propan-2-yl 1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate

C28H34FN5O5 — CID 138685010

IUPACpropan-2-yl 1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCc1nc(-c2nnn(C)c2CNC(=O)OCc2ccccc2)ccc1OC1CCCC(F)(C(=O)OC(C)C)C1
InChIInChI=1S/C28H34FN5O5/c1-18(2)38-26(35)28(29)14-8-11-21(15-28)39-24-13-12-22(31-19(24)3)25-23(34(4)33-32-25)16-30-27(36)37-17-20-9-6-5-7-10-20/h5-7,9-10,12-13,18,21H,8,11,14-17H2,1-4H3,(H,30,36)
InChIKeyBGDXVXGAFGSTLJ-UHFFFAOYSA-N
MW539.61 g/mol
LogP4.59
Rot. Bonds9

About propan-2-yl 1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate

propan-2-yl 1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 138685010) has the molecular formula C28H34FN5O5 and a molecular weight of 539.61 g/mol. Its IUPAC name is propan-2-yl 1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
PubChem CID138685010
Molecular FormulaC28H34FN5O5
Molecular Weight539.61 g/mol
Exact Mass539.25
IUPAC Namepropan-2-yl 1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCc1nc(-c2nnn(C)c2CNC(=O)OCc2ccccc2)ccc1OC1CCCC(F)(C(=O)OC(C)C)C1
InChIInChI=1S/C28H34FN5O5/c1-18(2)38-26(35)28(29)14-8-11-21(15-28)39-24-13-12-22(31-19(24)3)25-23(34(4)33-32-25)16-30-27(36)37-17-20-9-6-5-7-10-20/h5-7,9-10,12-13,18,21H,8,11,14-17H2,1-4H3,(H,30,36)
InChIKeyBGDXVXGAFGSTLJ-UHFFFAOYSA-N
XLogP4.59
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of propan-2-yl 1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 138685010) is propan-2-yl 1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for propan-2-yl 1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for propan-2-yl 1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate is Cc1nc(-c2nnn(C)c2CNC(=O)OCc2ccccc2)ccc1OC1CCCC(F)(C(=O)OC(C)C)C1.
What is the InChIKey of propan-2-yl 1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The InChIKey is BGDXVXGAFGSTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O5/c1-18(2)38-26(35)28(29)14-8-11-21(15-28)39-24-13-12-22(31-19(24)3)25-23(34(4)33-32-25)16-30-27(36)37-17-20-9-6-5-7-10-20/h5-7,9-10,12-13,18,21H,8,11,14-17H2,1-4H3,(H,30,36).
What are the key properties of propan-2-yl 1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
propan-2-yl 1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 539.61 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 138685010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).