4-[[[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid

C20H21F3N2O4S — CID 29139479

IUPAC4-[[[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(Cc1csc(-c2ccc(OC(F)(F)F)cc2)n1)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C20H21F3N2O4S/c21-20(22,23)29-16-7-5-13(6-8-16)18-25-15(11-30-18)9-17(26)24-10-12-1-3-14(4-2-12)19(27)28/h5-8,11-12,14H,1-4,9-10H2,(H,24,26)(H,27,28)
InChIKeyOEGMDPBLBBZKGJ-UHFFFAOYSA-N
MW442.46 g/mol
LogP4.26
Rot. Bonds7

About 4-[[[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 29139479) has the molecular formula C20H21F3N2O4S and a molecular weight of 442.46 g/mol. Its IUPAC name is 4-[[[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID29139479
Molecular FormulaC20H21F3N2O4S
Molecular Weight442.46 g/mol
Exact Mass442.12
IUPAC Name4-[[[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(Cc1csc(-c2ccc(OC(F)(F)F)cc2)n1)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C20H21F3N2O4S/c21-20(22,23)29-16-7-5-13(6-8-16)18-25-15(11-30-18)9-17(26)24-10-12-1-3-14(4-2-12)19(27)28/h5-8,11-12,14H,1-4,9-10H2,(H,24,26)(H,27,28)
InChIKeyOEGMDPBLBBZKGJ-UHFFFAOYSA-N
XLogP4.26
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

(2R)-2-phenyl-2-[[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 29134792
3-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]propanoic acid
CID 103485252
cis-(1S,3R)-3-[[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 120676085
(2R)-2-benzyl-4-oxo-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pentanoic acid
CID 159985166
N-(cyclopropylmethyl)-2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]acetamide
CID 60541980
cis-(1R,3S)-3-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 120678603
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]-N-(piperidin-3-ylmethyl)acetamide
CID 119459858
N-methyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 37491918
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide
CID 120948693
N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetamide
CID 47086910
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(pyrrolidin-2-ylmethyl)acetamide;dihydrochloride
CID 119513323
2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 17398411

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 29139479) is 4-[[[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(Cc1csc(-c2ccc(OC(F)(F)F)cc2)n1)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is OEGMDPBLBBZKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O4S/c21-20(22,23)29-16-7-5-13(6-8-16)18-25-15(11-30-18)9-17(26)24-10-12-1-3-14(4-2-12)19(27)28/h5-8,11-12,14H,1-4,9-10H2,(H,24,26)(H,27,28).
What are the key properties of 4-[[[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 442.46 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 29139479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).