trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-(methylaminomethyl)thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate

C20H25FN2O3S — CID 163298112

IUPACtrans-methyl (1S,3S)-3-[[6-[5-fluoro-3-(methylaminomethyl)thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCNCc1cc(F)sc1-c1ccc(O[C@H]2CCC[C@H](C(=O)OC)C2)c(C)n1
InChIInChI=1S/C20H25FN2O3S/c1-12-17(26-15-6-4-5-13(9-15)20(24)25-3)8-7-16(23-12)19-14(11-22-2)10-18(21)27-19/h7-8,10,13,15,22H,4-6,9,11H2,1-3H3/t13-,15-/m0/s1
InChIKeyCMBCXSUDFBVCMA-ZFWWWQNUSA-N
MW392.50 g/mol
LogP4.09
Rot. Bonds6

About trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-(methylaminomethyl)thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate

trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-(methylaminomethyl)thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 163298112) has the molecular formula C20H25FN2O3S and a molecular weight of 392.50 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-(methylaminomethyl)thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-3-[[6-[5-fluoro-3-(methylaminomethyl)thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
PubChem CID163298112
Molecular FormulaC20H25FN2O3S
Molecular Weight392.50 g/mol
Exact Mass392.16
IUPAC Nametrans-methyl (1S,3S)-3-[[6-[5-fluoro-3-(methylaminomethyl)thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCNCc1cc(F)sc1-c1ccc(O[C@H]2CCC[C@H](C(=O)OC)C2)c(C)n1
InChIInChI=1S/C20H25FN2O3S/c1-12-17(26-15-6-4-5-13(9-15)20(24)25-3)8-7-16(23-12)19-14(11-22-2)10-18(21)27-19/h7-8,10,13,15,22H,4-6,9,11H2,1-3H3/t13-,15-/m0/s1
InChIKeyCMBCXSUDFBVCMA-ZFWWWQNUSA-N
XLogP4.09
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-(methylaminomethyl)thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-(methylaminomethyl)thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 163298112) is trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-(methylaminomethyl)thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-(methylaminomethyl)thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-(methylaminomethyl)thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate is CNCc1cc(F)sc1-c1ccc(O[C@H]2CCC[C@H](C(=O)OC)C2)c(C)n1.
What is the InChIKey of trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-(methylaminomethyl)thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The InChIKey is CMBCXSUDFBVCMA-ZFWWWQNUSA-N. The full InChI is InChI=1S/C20H25FN2O3S/c1-12-17(26-15-6-4-5-13(9-15)20(24)25-3)8-7-16(23-12)19-14(11-22-2)10-18(21)27-19/h7-8,10,13,15,22H,4-6,9,11H2,1-3H3/t13-,15-/m0/s1.
What are the key properties of trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-(methylaminomethyl)thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-(methylaminomethyl)thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-(methylaminomethyl)thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 163298112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).