trans-propan-2-yl (1S,3S)-3-[[6-[4-(aminomethyl)-3-methyl-1,2-dihydrotriazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate

C20H28F3N5O3 — CID 166853615

IUPACtrans-propan-2-yl (1S,3S)-3-[[6-[4-(aminomethyl)-3-methyl-1,2-dihydrotriazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCC(C)OC(=O)[C@H]1CCC[C@H](Oc2ccc(C3=C(CN)N(C)NN3)nc2C(F)(F)F)C1
InChIInChI=1S/C20H28F3N5O3/c1-11(2)30-19(29)12-5-4-6-13(9-12)31-16-8-7-14(25-18(16)20(21,22)23)17-15(10-24)28(3)27-26-17/h7-8,11-13,26-27H,4-6,9-10,24H2,1-3H3/t12-,13-/m0/s1
InChIKeyVMNMOGRQAUVEKV-STQMWFEESA-N
MW443.47 g/mol
LogP2.57
Rot. Bonds6

About trans-propan-2-yl (1S,3S)-3-[[6-[4-(aminomethyl)-3-methyl-1,2-dihydrotriazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate

trans-propan-2-yl (1S,3S)-3-[[6-[4-(aminomethyl)-3-methyl-1,2-dihydrotriazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 166853615) has the molecular formula C20H28F3N5O3 and a molecular weight of 443.47 g/mol. Its IUPAC name is trans-propan-2-yl (1S,3S)-3-[[6-[4-(aminomethyl)-3-methyl-1,2-dihydrotriazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-propan-2-yl (1S,3S)-3-[[6-[4-(aminomethyl)-3-methyl-1,2-dihydrotriazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate
PubChem CID166853615
Molecular FormulaC20H28F3N5O3
Molecular Weight443.47 g/mol
Exact Mass443.21
IUPAC Nametrans-propan-2-yl (1S,3S)-3-[[6-[4-(aminomethyl)-3-methyl-1,2-dihydrotriazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCC(C)OC(=O)[C@H]1CCC[C@H](Oc2ccc(C3=C(CN)N(C)NN3)nc2C(F)(F)F)C1
InChIInChI=1S/C20H28F3N5O3/c1-11(2)30-19(29)12-5-4-6-13(9-12)31-16-8-7-14(25-18(16)20(21,22)23)17-15(10-24)28(3)27-26-17/h7-8,11-13,26-27H,4-6,9-10,24H2,1-3H3/t12-,13-/m0/s1
InChIKeyVMNMOGRQAUVEKV-STQMWFEESA-N
XLogP2.57
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze trans-propan-2-yl (1S,3S)-3-[[6-[4-(aminomethyl)-3-methyl-1,2-dihydrotriazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-propan-2-yl (1S,3S)-3-[[6-[4-(aminomethyl)-3-methyl-1,2-dihydrotriazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of trans-propan-2-yl (1S,3S)-3-[[6-[4-(aminomethyl)-3-methyl-1,2-dihydrotriazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 166853615) is trans-propan-2-yl (1S,3S)-3-[[6-[4-(aminomethyl)-3-methyl-1,2-dihydrotriazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-propan-2-yl (1S,3S)-3-[[6-[4-(aminomethyl)-3-methyl-1,2-dihydrotriazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for trans-propan-2-yl (1S,3S)-3-[[6-[4-(aminomethyl)-3-methyl-1,2-dihydrotriazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate is CC(C)OC(=O)[C@H]1CCC[C@H](Oc2ccc(C3=C(CN)N(C)NN3)nc2C(F)(F)F)C1.
What is the InChIKey of trans-propan-2-yl (1S,3S)-3-[[6-[4-(aminomethyl)-3-methyl-1,2-dihydrotriazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The InChIKey is VMNMOGRQAUVEKV-STQMWFEESA-N. The full InChI is InChI=1S/C20H28F3N5O3/c1-11(2)30-19(29)12-5-4-6-13(9-12)31-16-8-7-14(25-18(16)20(21,22)23)17-15(10-24)28(3)27-26-17/h7-8,11-13,26-27H,4-6,9-10,24H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of trans-propan-2-yl (1S,3S)-3-[[6-[4-(aminomethyl)-3-methyl-1,2-dihydrotriazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
trans-propan-2-yl (1S,3S)-3-[[6-[4-(aminomethyl)-3-methyl-1,2-dihydrotriazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 443.47 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-propan-2-yl (1S,3S)-3-[[6-[4-(aminomethyl)-3-methyl-1,2-dihydrotriazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 166853615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).