4-fluoro-4-[[(6-thiophen-3-yl-3-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid

C18H21FN2O2S — CID 167974051

IUPAC4-fluoro-4-[[(6-thiophen-3-yl-3-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(F)(CNCc2ccc(-c3ccsc3)nc2)CC1
InChIInChI=1S/C18H21FN2O2S/c19-18(6-3-14(4-7-18)17(22)23)12-20-9-13-1-2-16(21-10-13)15-5-8-24-11-15/h1-2,5,8,10-11,14,20H,3-4,6-7,9,12H2,(H,22,23)
InChIKeyJVRWVBDVWCJWDZ-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.88
Rot. Bonds6

About 4-fluoro-4-[[(6-thiophen-3-yl-3-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid

4-fluoro-4-[[(6-thiophen-3-yl-3-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 167974051) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is 4-fluoro-4-[[(6-thiophen-3-yl-3-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-4-[[(6-thiophen-3-yl-3-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID167974051
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name4-fluoro-4-[[(6-thiophen-3-yl-3-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(F)(CNCc2ccc(-c3ccsc3)nc2)CC1
InChIInChI=1S/C18H21FN2O2S/c19-18(6-3-14(4-7-18)17(22)23)12-20-9-13-1-2-16(21-10-13)15-5-8-24-11-15/h1-2,5,8,10-11,14,20H,3-4,6-7,9,12H2,(H,22,23)
InChIKeyJVRWVBDVWCJWDZ-UHFFFAOYSA-N
XLogP3.88
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-[[(6-thiophen-3-yl-3-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-fluoro-4-[[(6-thiophen-3-yl-3-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid (CID 167974051) is 4-fluoro-4-[[(6-thiophen-3-yl-3-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-fluoro-4-[[(6-thiophen-3-yl-3-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-fluoro-4-[[(6-thiophen-3-yl-3-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(F)(CNCc2ccc(-c3ccsc3)nc2)CC1.
What is the InChIKey of 4-fluoro-4-[[(6-thiophen-3-yl-3-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is JVRWVBDVWCJWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c19-18(6-3-14(4-7-18)17(22)23)12-20-9-13-1-2-16(21-10-13)15-5-8-24-11-15/h1-2,5,8,10-11,14,20H,3-4,6-7,9,12H2,(H,22,23).
What are the key properties of 4-fluoro-4-[[(6-thiophen-3-yl-3-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
4-fluoro-4-[[(6-thiophen-3-yl-3-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 348.44 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[[(6-thiophen-3-yl-3-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167974051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).