trans-propan-2-yl (1R,3S)-1-fluoro-3-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate

C20H27FN4O4 — CID 138719338

IUPACtrans-propan-2-yl (1R,3S)-1-fluoro-3-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCc1nc(-c2nnn(C)c2CO)ccc1O[C@H]1CCC[C@](F)(C(=O)OC(C)C)C1
InChIInChI=1S/C20H27FN4O4/c1-12(2)28-19(27)20(21)9-5-6-14(10-20)29-17-8-7-15(22-13(17)3)18-16(11-26)25(4)24-23-18/h7-8,12,14,26H,5-6,9-11H2,1-4H3/t14-,20+/m0/s1
InChIKeyZEQVOYQAIHASJV-VBKZILBWSA-N
MW406.46 g/mol
LogP2.66
Rot. Bonds6

About trans-propan-2-yl (1R,3S)-1-fluoro-3-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate

trans-propan-2-yl (1R,3S)-1-fluoro-3-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 138719338) has the molecular formula C20H27FN4O4 and a molecular weight of 406.46 g/mol. Its IUPAC name is trans-propan-2-yl (1R,3S)-1-fluoro-3-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-propan-2-yl (1R,3S)-1-fluoro-3-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
PubChem CID138719338
Molecular FormulaC20H27FN4O4
Molecular Weight406.46 g/mol
Exact Mass406.20
IUPAC Nametrans-propan-2-yl (1R,3S)-1-fluoro-3-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCc1nc(-c2nnn(C)c2CO)ccc1O[C@H]1CCC[C@](F)(C(=O)OC(C)C)C1
InChIInChI=1S/C20H27FN4O4/c1-12(2)28-19(27)20(21)9-5-6-14(10-20)29-17-8-7-15(22-13(17)3)18-16(11-26)25(4)24-23-18/h7-8,12,14,26H,5-6,9-11H2,1-4H3/t14-,20+/m0/s1
InChIKeyZEQVOYQAIHASJV-VBKZILBWSA-N
XLogP2.66
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-propan-2-yl (1R,3S)-1-fluoro-3-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of trans-propan-2-yl (1R,3S)-1-fluoro-3-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 138719338) is trans-propan-2-yl (1R,3S)-1-fluoro-3-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-propan-2-yl (1R,3S)-1-fluoro-3-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for trans-propan-2-yl (1R,3S)-1-fluoro-3-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate is Cc1nc(-c2nnn(C)c2CO)ccc1O[C@H]1CCC[C@](F)(C(=O)OC(C)C)C1.
What is the InChIKey of trans-propan-2-yl (1R,3S)-1-fluoro-3-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The InChIKey is ZEQVOYQAIHASJV-VBKZILBWSA-N. The full InChI is InChI=1S/C20H27FN4O4/c1-12(2)28-19(27)20(21)9-5-6-14(10-20)29-17-8-7-15(22-13(17)3)18-16(11-26)25(4)24-23-18/h7-8,12,14,26H,5-6,9-11H2,1-4H3/t14-,20+/m0/s1.
What are the key properties of trans-propan-2-yl (1R,3S)-1-fluoro-3-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
trans-propan-2-yl (1R,3S)-1-fluoro-3-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-propan-2-yl (1R,3S)-1-fluoro-3-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 138719338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).