trans-(1S,3S)-3-[[6-[5-[[(1R)-1-cyclopropylethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C21H27N5O5 — CID 138719154

IUPACtrans-(1S,3S)-3-[[6-[5-[[(1R)-1-cyclopropylethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)nnn1C)C1CC1
InChIInChI=1S/C21H27N5O5/c1-12(13-6-7-13)30-21(29)23-19-18(24-25-26(19)2)17-9-8-16(11-22-17)31-15-5-3-4-14(10-15)20(27)28/h8-9,11-15H,3-7,10H2,1-2H3,(H,23,29)(H,27,28)/t12-,14+,15+/m1/s1
InChIKeyFCQCFGUSNGJBIB-SNPRPXQTSA-N
MW429.48 g/mol
LogP3.25
Rot. Bonds7

About trans-(1S,3S)-3-[[6-[5-[[(1R)-1-cyclopropylethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-[5-[[(1R)-1-cyclopropylethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 138719154) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[[(1R)-1-cyclopropylethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[5-[[(1R)-1-cyclopropylethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID138719154
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Nametrans-(1S,3S)-3-[[6-[5-[[(1R)-1-cyclopropylethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)nnn1C)C1CC1
InChIInChI=1S/C21H27N5O5/c1-12(13-6-7-13)30-21(29)23-19-18(24-25-26(19)2)17-9-8-16(11-22-17)31-15-5-3-4-14(10-15)20(27)28/h8-9,11-15H,3-7,10H2,1-2H3,(H,23,29)(H,27,28)/t12-,14+,15+/m1/s1
InChIKeyFCQCFGUSNGJBIB-SNPRPXQTSA-N
XLogP3.25
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze trans-(1S,3S)-3-[[6-[5-[[(1R)-1-cyclopropylethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1S,3S)-3-[[6-[5-(1-cyclopropylethoxycarbonylamino)-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 146574445
trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138719129
trans-(1S,3S)-3-[[6-[5-[(2,2-dimethylpropoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138719128
trans-(1S,3S)-3-[[6-[1-methyl-5-(2-oxo-2-propoxyethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 160663493
trans-(1S,3S)-3-[[6-[5-[[4-(cyclopropylmethoxy)pyrimidin-2-yl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 166513513
trans-(1S,3S)-3-[[6-[1-methyl-5-[(2-phenylethoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138719121
trans-methyl (1S,3S)-3-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 155668059
trans-(1S,3S)-3-[[6-[5-(2-fluoropropoxycarbonylamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684949
3-[4-[4-[[(1R)-1-cyclohexylethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 175789661
trans-(1S,3S)-3-[[6-[5-(benzylcarbamoylamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684587
trans-(1S,3S)-3-[5-[5-(bromomethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid
CID 166666165
(3S)-3-[[6-[5-[[[(1R)-1-cyclopropylethyl]-methylcarbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155151252

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[5-[[(1R)-1-cyclopropylethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-[5-[[(1R)-1-cyclopropylethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 138719154) is trans-(1S,3S)-3-[[6-[5-[[(1R)-1-cyclopropylethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-[5-[[(1R)-1-cyclopropylethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-[5-[[(1R)-1-cyclopropylethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is C[C@@H](OC(=O)Nc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)nnn1C)C1CC1.
What is the InChIKey of trans-(1S,3S)-3-[[6-[5-[[(1R)-1-cyclopropylethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is FCQCFGUSNGJBIB-SNPRPXQTSA-N. The full InChI is InChI=1S/C21H27N5O5/c1-12(13-6-7-13)30-21(29)23-19-18(24-25-26(19)2)17-9-8-16(11-22-17)31-15-5-3-4-14(10-15)20(27)28/h8-9,11-15H,3-7,10H2,1-2H3,(H,23,29)(H,27,28)/t12-,14+,15+/m1/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[5-[[(1R)-1-cyclopropylethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[5-[[(1R)-1-cyclopropylethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 429.48 g/mol, XLogP of 3.25, 7 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-[[(1R)-1-cyclopropylethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138719154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).