2-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid

C21H23F4N3O3S2 — CID 25012092

IUPAC2-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1cnc(NC(=O)N(CC2CCCC2)c2cc(C(F)(F)F)ccc2F)s1)C(=O)O
InChIInChI=1S/C21H23F4N3O3S2/c1-20(2,17(29)30)33-16-10-26-18(32-16)27-19(31)28(11-12-5-3-4-6-12)15-9-13(21(23,24)25)7-8-14(15)22/h7-10,12H,3-6,11H2,1-2H3,(H,29,30)(H,26,27,31)
InChIKeyUIOIXCHSXCRFRN-UHFFFAOYSA-N
MW505.56 g/mol
LogP6.49
Rot. Bonds7

About 2-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid

2-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 25012092) has the molecular formula C21H23F4N3O3S2 and a molecular weight of 505.56 g/mol. Its IUPAC name is 2-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID25012092
Molecular FormulaC21H23F4N3O3S2
Molecular Weight505.56 g/mol
Exact Mass505.11
IUPAC Name2-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1cnc(NC(=O)N(CC2CCCC2)c2cc(C(F)(F)F)ccc2F)s1)C(=O)O
InChIInChI=1S/C21H23F4N3O3S2/c1-20(2,17(29)30)33-16-10-26-18(32-16)27-19(31)28(11-12-5-3-4-6-12)15-9-13(21(23,24)25)7-8-14(15)22/h7-10,12H,3-6,11H2,1-2H3,(H,29,30)(H,26,27,31)
InChIKeyUIOIXCHSXCRFRN-UHFFFAOYSA-N
XLogP6.49
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.56
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (CID 25012092) is 2-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1cnc(NC(=O)N(CC2CCCC2)c2cc(C(F)(F)F)ccc2F)s1)C(=O)O.
What is the InChIKey of 2-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is UIOIXCHSXCRFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N3O3S2/c1-20(2,17(29)30)33-16-10-26-18(32-16)27-19(31)28(11-12-5-3-4-6-12)15-9-13(21(23,24)25)7-8-14(15)22/h7-10,12H,3-6,11H2,1-2H3,(H,29,30)(H,26,27,31).
What are the key properties of 2-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
2-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 505.56 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 25012092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).