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

C22H28F3N5O5 — CID 138719941

IUPACtrans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCCCOC(=O)NCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C(F)(F)F)n2)nnn1C
InChIInChI=1S/C22H28F3N5O5/c1-3-4-10-34-21(33)26-12-16-18(28-29-30(16)2)15-8-9-17(19(27-15)22(23,24)25)35-14-7-5-6-13(11-14)20(31)32/h8-9,13-14H,3-7,10-12H2,1-2H3,(H,26,33)(H,31,32)/t13-,14-/m0/s1
InChIKeyFSWLSQPOMUDVJZ-KBPBESRZSA-N
MW499.49 g/mol
LogP3.94
Rot. Bonds9

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

trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 138719941) has the molecular formula C22H28F3N5O5 and a molecular weight of 499.49 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID138719941
Molecular FormulaC22H28F3N5O5
Molecular Weight499.49 g/mol
Exact Mass499.20
IUPAC Nametrans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCCCOC(=O)NCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C(F)(F)F)n2)nnn1C
InChIInChI=1S/C22H28F3N5O5/c1-3-4-10-34-21(33)26-12-16-18(28-29-30(16)2)15-8-9-17(19(27-15)22(23,24)25)35-14-7-5-6-13(11-14)20(31)32/h8-9,13-14H,3-7,10-12H2,1-2H3,(H,26,33)(H,31,32)/t13-,14-/m0/s1
InChIKeyFSWLSQPOMUDVJZ-KBPBESRZSA-N
XLogP3.94
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 138719941) is trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CCCCOC(=O)NCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C(F)(F)F)n2)nnn1C.
What is the InChIKey of trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is FSWLSQPOMUDVJZ-KBPBESRZSA-N. The full InChI is InChI=1S/C22H28F3N5O5/c1-3-4-10-34-21(33)26-12-16-18(28-29-30(16)2)15-8-9-17(19(27-15)22(23,24)25)35-14-7-5-6-13(11-14)20(31)32/h8-9,13-14H,3-7,10-12H2,1-2H3,(H,26,33)(H,31,32)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 499.49 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138719941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).