cis-(1R,3S)-3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid

C25H20F3N3O3S — CID 58404435

IUPACcis-(1R,3S)-3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](Nc2ccc(-c3nc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)no3)cc2)C1
InChIInChI=1S/C25H20F3N3O3S/c26-25(27,28)21-19(14-4-2-1-3-5-14)13-20(35-21)22-30-23(34-31-22)15-6-9-17(10-7-15)29-18-11-8-16(12-18)24(32)33/h1-7,9-10,13,16,18,29H,8,11-12H2,(H,32,33)/t16-,18+/m1/s1
InChIKeyXSZNETIAYMVCJR-AEFFLSMTSA-N
MW499.51 g/mol
LogP6.82
Rot. Bonds6

About cis-(1R,3S)-3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid (PubChem CID 58404435) has the molecular formula C25H20F3N3O3S and a molecular weight of 499.51 g/mol. Its IUPAC name is cis-(1R,3S)-3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
PubChem CID58404435
Molecular FormulaC25H20F3N3O3S
Molecular Weight499.51 g/mol
Exact Mass499.12
IUPAC Namecis-(1R,3S)-3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](Nc2ccc(-c3nc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)no3)cc2)C1
InChIInChI=1S/C25H20F3N3O3S/c26-25(27,28)21-19(14-4-2-1-3-5-14)13-20(35-21)22-30-23(34-31-22)15-6-9-17(10-7-15)29-18-11-8-16(12-18)24(32)33/h1-7,9-10,13,16,18,29H,8,11-12H2,(H,32,33)/t16-,18+/m1/s1
InChIKeyXSZNETIAYMVCJR-AEFFLSMTSA-N
XLogP6.82
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid (CID 58404435) is cis-(1R,3S)-3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@H](Nc2ccc(-c3nc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)no3)cc2)C1.
What is the InChIKey of cis-(1R,3S)-3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?
The InChIKey is XSZNETIAYMVCJR-AEFFLSMTSA-N. The full InChI is InChI=1S/C25H20F3N3O3S/c26-25(27,28)21-19(14-4-2-1-3-5-14)13-20(35-21)22-30-23(34-31-22)15-6-9-17(10-7-15)29-18-11-8-16(12-18)24(32)33/h1-7,9-10,13,16,18,29H,8,11-12H2,(H,32,33)/t16-,18+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid has a molecular weight of 499.51 g/mol, XLogP of 6.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 58404435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).