4-[[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C20H19F4NO4S — CID 11487618

IUPAC4-[[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)c1cc(-c2ccc(OC(F)(F)F)cc2)c(F)s1
InChIInChI=1S/C20H19F4NO4S/c21-17-15(12-5-7-14(8-6-12)29-20(22,23)24)9-16(30-17)18(26)25-10-11-1-3-13(4-2-11)19(27)28/h5-9,11,13H,1-4,10H2,(H,25,26)(H,27,28)
InChIKeyLRWQFBOGOQUNGX-UHFFFAOYSA-N
MW445.43 g/mol
LogP5.07
Rot. Bonds6

About 4-[[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 11487618) has the molecular formula C20H19F4NO4S and a molecular weight of 445.43 g/mol. Its IUPAC name is 4-[[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID11487618
Molecular FormulaC20H19F4NO4S
Molecular Weight445.43 g/mol
Exact Mass445.10
IUPAC Name4-[[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)c1cc(-c2ccc(OC(F)(F)F)cc2)c(F)s1
InChIInChI=1S/C20H19F4NO4S/c21-17-15(12-5-7-14(8-6-12)29-20(22,23)24)9-16(30-17)18(26)25-10-11-1-3-13(4-2-11)19(27)28/h5-9,11,13H,1-4,10H2,(H,25,26)(H,27,28)
InChIKeyLRWQFBOGOQUNGX-UHFFFAOYSA-N
XLogP5.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.43
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 11487618) is 4-[[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(NCC1CCC(C(=O)O)CC1)c1cc(-c2ccc(OC(F)(F)F)cc2)c(F)s1.
What is the InChIKey of 4-[[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is LRWQFBOGOQUNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4NO4S/c21-17-15(12-5-7-14(8-6-12)29-20(22,23)24)9-16(30-17)18(26)25-10-11-1-3-13(4-2-11)19(27)28/h5-9,11,13H,1-4,10H2,(H,25,26)(H,27,28).
What are the key properties of 4-[[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 445.43 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 11487618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).