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

C20H20F3NO4S — CID 10387791

IUPAC4-[[[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)cs1
InChIInChI=1S/C20H20F3NO4S/c21-20(22,23)28-16-7-5-13(6-8-16)15-9-17(29-11-15)18(25)24-10-12-1-3-14(4-2-12)19(26)27/h5-9,11-12,14H,1-4,10H2,(H,24,25)(H,26,27)
InChIKeyNUQXNRQZJKOMGW-UHFFFAOYSA-N
MW427.44 g/mol
LogP4.93
Rot. Bonds6

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

4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 10387791) has the molecular formula C20H20F3NO4S and a molecular weight of 427.44 g/mol. Its IUPAC name is 4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID10387791
Molecular FormulaC20H20F3NO4S
Molecular Weight427.44 g/mol
Exact Mass427.11
IUPAC Name4-[[[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)cs1
InChIInChI=1S/C20H20F3NO4S/c21-20(22,23)28-16-7-5-13(6-8-16)15-9-17(29-11-15)18(25)24-10-12-1-3-14(4-2-12)19(26)27/h5-9,11-12,14H,1-4,10H2,(H,24,25)(H,26,27)
InChIKeyNUQXNRQZJKOMGW-UHFFFAOYSA-N
XLogP4.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 10387791) is 4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[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)cs1.
What is the InChIKey of 4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is NUQXNRQZJKOMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4S/c21-20(22,23)28-16-7-5-13(6-8-16)15-9-17(29-11-15)18(25)24-10-12-1-3-14(4-2-12)19(26)27/h5-9,11-12,14H,1-4,10H2,(H,24,25)(H,26,27).
What are the key properties of 4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 427.44 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 10387791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).