4-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid

C16H16F3N3O3S — CID 122074596

IUPAC4-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C16H16F3N3O3S/c17-16(18,19)11-4-1-3-10(7-11)8-12-9-21-15(26-12)22-14(25)20-6-2-5-13(23)24/h1,3-4,7,9H,2,5-6,8H2,(H,23,24)(H2,20,21,22,25)
InChIKeyWLNCTRUPPLSNHB-UHFFFAOYSA-N
MW387.38 g/mol
LogP3.74
Rot. Bonds7

About 4-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid

4-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid (PubChem CID 122074596) has the molecular formula C16H16F3N3O3S and a molecular weight of 387.38 g/mol. Its IUPAC name is 4-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
PubChem CID122074596
Molecular FormulaC16H16F3N3O3S
Molecular Weight387.38 g/mol
Exact Mass387.09
IUPAC Name4-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C16H16F3N3O3S/c17-16(18,19)11-4-1-3-10(7-11)8-12-9-21-15(26-12)22-14(25)20-6-2-5-13(23)24/h1,3-4,7,9H,2,5-6,8H2,(H,23,24)(H2,20,21,22,25)
InChIKeyWLNCTRUPPLSNHB-UHFFFAOYSA-N
XLogP3.74
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122074623
4-oxo-4-phenyl-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]butanamide
CID 37038090
2-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 51328951
N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]thiadiazole-5-carboxamide
CID 47059650
N-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine
CID 93202751
3-amino-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]butanamide;hydrochloride
CID 119698306
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122074678
2-(4-phenylmethoxyphenoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 18836254
4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]butanoic acid
CID 122089424
4-[(5-propyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid
CID 122088969
3-[[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122093549

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid (CID 122074596) is 4-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 4-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid?
The InChIKey is WLNCTRUPPLSNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3S/c17-16(18,19)11-4-1-3-10(7-11)8-12-9-21-15(26-12)22-14(25)20-6-2-5-13(23)24/h1,3-4,7,9H,2,5-6,8H2,(H,23,24)(H2,20,21,22,25).
What are the key properties of 4-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid?
4-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid has a molecular weight of 387.38 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122074596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).