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

C26H25F5N4O3 — CID 58404546

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

cis-(1R,3S)-3-[4-[3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid (PubChem CID 58404546) has the molecular formula C26H25F5N4O3 and a molecular weight of 536.50 g/mol. Its IUPAC name is cis-(1R,3S)-3-[4-[3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[4-[3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
• PubChem CID: 58404546
• Molecular Formula: C26H25F5N4O3
• Molecular Weight: 536.50 g/mol
• Exact Mass: 536.18
• IUPAC Name: cis-(1R,3S)-3-[4-[3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
• SMILES: O=C(O)[C@@H]1CC[C@H](Nc2ccc(-c3nc(-c4ccc(N5CCC(F)(F)CC5)c(C(F)(F)F)c4)no3)cc2)C1
• InChI: InChI=1S/C26H25F5N4O3/c27-25(28)9-11-35(12-10-25)21-8-4-16(14-20(21)26(29,30)31)22-33-23(38-34-22)15-1-5-18(6-2-15)32-19-7-3-17(13-19)24(36)37/h1-2,4-6,8,14,17,19,32H,3,7,9-13H2,(H,36,37)/t17-,19+/m1/s1
• InChIKey: KWCUXNLJRLKVNQ-MJGOQNOKSA-N
• XLogP: 6.32
• TPSA: 91.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.50
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[4-[3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-3-[4-[3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid (CID 58404546) is cis-(1R,3S)-3-[4-[3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-3-[4-[3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-3-[4-[3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@H](Nc2ccc(-c3nc(-c4ccc(N5CCC(F)(F)CC5)c(C(F)(F)F)c4)no3)cc2)C1.

What is the InChIKey of cis-(1R,3S)-3-[4-[3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?

The InChIKey is KWCUXNLJRLKVNQ-MJGOQNOKSA-N. The full InChI is InChI=1S/C26H25F5N4O3/c27-25(28)9-11-35(12-10-25)21-8-4-16(14-20(21)26(29,30)31)22-33-23(38-34-22)15-1-5-18(6-2-15)32-19-7-3-17(13-19)24(36)37/h1-2,4-6,8,14,17,19,32H,3,7,9-13H2,(H,36,37)/t17-,19+/m1/s1.

What are the key properties of cis-(1R,3S)-3-[4-[3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?

cis-(1R,3S)-3-[4-[3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid has a molecular weight of 536.50 g/mol, XLogP of 6.32, 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-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 58404546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).