trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(propylcarbamoyloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C21H29N5O5 — CID 166631589

IUPACtrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(propylcarbamoyloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCCNC(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1C
InChIInChI=1S/C21H29N5O5/c1-4-10-22-21(29)30-12-17-19(24-25-26(17)3)16-8-9-18(13(2)23-16)31-15-7-5-6-14(11-15)20(27)28/h8-9,14-15H,4-7,10-12H2,1-3H3,(H,22,29)(H,27,28)/t14-,15-/m0/s1
InChIKeyGUUKEDIJIBLBFG-GJZGRUSLSA-N
MW431.49 g/mol
LogP2.84
Rot. Bonds8

About trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(propylcarbamoyloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(propylcarbamoyloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 166631589) has the molecular formula C21H29N5O5 and a molecular weight of 431.49 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(propylcarbamoyloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(propylcarbamoyloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID166631589
Molecular FormulaC21H29N5O5
Molecular Weight431.49 g/mol
Exact Mass431.22
IUPAC Nametrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(propylcarbamoyloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCCNC(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1C
InChIInChI=1S/C21H29N5O5/c1-4-10-22-21(29)30-12-17-19(24-25-26(17)3)16-8-9-18(13(2)23-16)31-15-7-5-6-14(11-15)20(27)28/h8-9,14-15H,4-7,10-12H2,1-3H3,(H,22,29)(H,27,28)/t14-,15-/m0/s1
InChIKeyGUUKEDIJIBLBFG-GJZGRUSLSA-N
XLogP2.84
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(propylcarbamoyloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(propylcarbamoyloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 166631589) is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(propylcarbamoyloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(propylcarbamoyloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(propylcarbamoyloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CCCNC(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1C.
What is the InChIKey of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(propylcarbamoyloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is GUUKEDIJIBLBFG-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H29N5O5/c1-4-10-22-21(29)30-12-17-19(24-25-26(17)3)16-8-9-18(13(2)23-16)31-15-7-5-6-14(11-15)20(27)28/h8-9,14-15H,4-7,10-12H2,1-3H3,(H,22,29)(H,27,28)/t14-,15-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(propylcarbamoyloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(propylcarbamoyloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 431.49 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(propylcarbamoyloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166631589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).