acetic acid;methyl 2-[5-[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetate

C16H25F3N4O5 — CID 155972135

IUPACacetic acid;methyl 2-[5-[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetate
SMILESCC(=O)O.COC(=O)Cc1nc([C@H]2CC[C@@H](OC)[C@H](N)C2)n(CC(F)(F)F)n1
InChIInChI=1S/C14H21F3N4O3.C2H4O2/c1-23-10-4-3-8(5-9(10)18)13-19-11(6-12(22)24-2)20-21(13)7-14(15,16)17;1-2(3)4/h8-10H,3-7,18H2,1-2H3;1H3,(H,3,4)/t8-,9+,10+;/m0./s1
InChIKeyUFYRITBCSJZRFW-HHDYSPPTSA-N
MW410.39 g/mol
LogP1.26
Rot. Bonds5

About acetic acid;methyl 2-[5-[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetate

acetic acid;methyl 2-[5-[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetate (PubChem CID 155972135) has the molecular formula C16H25F3N4O5 and a molecular weight of 410.39 g/mol. Its IUPAC name is acetic acid;methyl 2-[5-[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameacetic acid;methyl 2-[5-[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetate
PubChem CID155972135
Molecular FormulaC16H25F3N4O5
Molecular Weight410.39 g/mol
Exact Mass410.18
IUPAC Nameacetic acid;methyl 2-[5-[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetate
SMILESCC(=O)O.COC(=O)Cc1nc([C@H]2CC[C@@H](OC)[C@H](N)C2)n(CC(F)(F)F)n1
InChIInChI=1S/C14H21F3N4O3.C2H4O2/c1-23-10-4-3-8(5-9(10)18)13-19-11(6-12(22)24-2)20-21(13)7-14(15,16)17;1-2(3)4/h8-10H,3-7,18H2,1-2H3;1H3,(H,3,4)/t8-,9+,10+;/m0./s1
InChIKeyUFYRITBCSJZRFW-HHDYSPPTSA-N
XLogP1.26
TPSA129.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl 2-[5-[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetate?
The IUPAC name of acetic acid;methyl 2-[5-[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetate (CID 155972135) is acetic acid;methyl 2-[5-[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for acetic acid;methyl 2-[5-[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for acetic acid;methyl 2-[5-[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetate is CC(=O)O.COC(=O)Cc1nc([C@H]2CC[C@@H](OC)[C@H](N)C2)n(CC(F)(F)F)n1.
What is the InChIKey of acetic acid;methyl 2-[5-[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetate?
The InChIKey is UFYRITBCSJZRFW-HHDYSPPTSA-N. The full InChI is InChI=1S/C14H21F3N4O3.C2H4O2/c1-23-10-4-3-8(5-9(10)18)13-19-11(6-12(22)24-2)20-21(13)7-14(15,16)17;1-2(3)4/h8-10H,3-7,18H2,1-2H3;1H3,(H,3,4)/t8-,9+,10+;/m0./s1.
What are the key properties of acetic acid;methyl 2-[5-[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetate?
acetic acid;methyl 2-[5-[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetate has a molecular weight of 410.39 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methyl 2-[5-[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 155972135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).