(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide

C28H28F3N5O3 — CID 53307877

About (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide

(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (PubChem CID 53307877) has the molecular formula C28H28F3N5O3 and a molecular weight of 539.56 g/mol. Its IUPAC name is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
• PubChem CID: 53307877
• Molecular Formula: C28H28F3N5O3
• Molecular Weight: 539.56 g/mol
• Exact Mass: 539.21
• IUPAC Name: (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
• SMILES: Cc1noc(Cn2cc(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c3c(F)cccc32)n1
• InChI: InChI=1S/C28H28F3N5O3/c1-16-33-25(39-34-16)15-35-13-17(26-22(30)3-2-4-24(26)35)14-36(19-6-7-19)27(37)20-12-32-10-9-28(20,38)18-5-8-21(29)23(31)11-18/h2-5,8,11,13,19-20,32,38H,6-7,9-10,12,14-15H2,1H3/t20-,28+/m1/s1
• InChIKey: UJRWZLOYJFZKKG-NGOKVRLYSA-N
• XLogP: 3.79
• TPSA: 96.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.56
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?

The IUPAC name of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (CID 53307877) is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide.

What is the SMILES notation for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?

The canonical SMILES for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide is Cc1noc(Cn2cc(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c3c(F)cccc32)n1.

What is the InChIKey of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?

The InChIKey is UJRWZLOYJFZKKG-NGOKVRLYSA-N. The full InChI is InChI=1S/C28H28F3N5O3/c1-16-33-25(39-34-16)15-35-13-17(26-22(30)3-2-4-24(26)35)14-36(19-6-7-19)27(37)20-12-32-10-9-28(20,38)18-5-8-21(29)23(31)11-18/h2-5,8,11,13,19-20,32,38H,6-7,9-10,12,14-15H2,1H3/t20-,28+/m1/s1.

What are the key properties of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?

(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide has a molecular weight of 539.56 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 53307877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).