5-(3,4-difluorophenyl)-N-[(1R)-2-[4-(3,4-difluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxybenzamide

C30H21F4N3O3 — CID 11432776

IUPAC5-(3,4-difluorophenyl)-N-[(1R)-2-[4-(3,4-difluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxybenzamide
SMILESCc1noc([C@@H](Cc2ccc(-c3ccc(F)c(F)c3)cc2)NC(=O)c2cc(-c3ccc(F)c(F)c3)ccc2O)n1
InChIInChI=1S/C30H21F4N3O3/c1-16-35-30(40-37-16)27(12-17-2-4-18(5-3-17)20-6-9-23(31)25(33)14-20)36-29(39)22-13-19(8-11-28(22)38)21-7-10-24(32)26(34)15-21/h2-11,13-15,27,38H,12H2,1H3,(H,36,39)/t27-/m1/s1
InChIKeyTUUKEYXINHNMKT-HHHXNRCGSA-N
MW547.51 g/mol
LogP6.69
Rot. Bonds7

About 5-(3,4-difluorophenyl)-N-[(1R)-2-[4-(3,4-difluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxybenzamide

5-(3,4-difluorophenyl)-N-[(1R)-2-[4-(3,4-difluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxybenzamide (PubChem CID 11432776) has the molecular formula C30H21F4N3O3 and a molecular weight of 547.51 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-N-[(1R)-2-[4-(3,4-difluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-N-[(1R)-2-[4-(3,4-difluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxybenzamide
PubChem CID11432776
Molecular FormulaC30H21F4N3O3
Molecular Weight547.51 g/mol
Exact Mass547.15
IUPAC Name5-(3,4-difluorophenyl)-N-[(1R)-2-[4-(3,4-difluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxybenzamide
SMILESCc1noc([C@@H](Cc2ccc(-c3ccc(F)c(F)c3)cc2)NC(=O)c2cc(-c3ccc(F)c(F)c3)ccc2O)n1
InChIInChI=1S/C30H21F4N3O3/c1-16-35-30(40-37-16)27(12-17-2-4-18(5-3-17)20-6-9-23(31)25(33)14-20)36-29(39)22-13-19(8-11-28(22)38)21-7-10-24(32)26(34)15-21/h2-11,13-15,27,38H,12H2,1H3,(H,36,39)/t27-/m1/s1
InChIKeyTUUKEYXINHNMKT-HHHXNRCGSA-N
XLogP6.69
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.51
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-N-[(1R)-2-[4-(3,4-difluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxybenzamide?
The IUPAC name of 5-(3,4-difluorophenyl)-N-[(1R)-2-[4-(3,4-difluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxybenzamide (CID 11432776) is 5-(3,4-difluorophenyl)-N-[(1R)-2-[4-(3,4-difluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxybenzamide.
What is the SMILES notation for 5-(3,4-difluorophenyl)-N-[(1R)-2-[4-(3,4-difluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxybenzamide?
The canonical SMILES for 5-(3,4-difluorophenyl)-N-[(1R)-2-[4-(3,4-difluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxybenzamide is Cc1noc([C@@H](Cc2ccc(-c3ccc(F)c(F)c3)cc2)NC(=O)c2cc(-c3ccc(F)c(F)c3)ccc2O)n1.
What is the InChIKey of 5-(3,4-difluorophenyl)-N-[(1R)-2-[4-(3,4-difluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxybenzamide?
The InChIKey is TUUKEYXINHNMKT-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H21F4N3O3/c1-16-35-30(40-37-16)27(12-17-2-4-18(5-3-17)20-6-9-23(31)25(33)14-20)36-29(39)22-13-19(8-11-28(22)38)21-7-10-24(32)26(34)15-21/h2-11,13-15,27,38H,12H2,1H3,(H,36,39)/t27-/m1/s1.
What are the key properties of 5-(3,4-difluorophenyl)-N-[(1R)-2-[4-(3,4-difluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxybenzamide?
5-(3,4-difluorophenyl)-N-[(1R)-2-[4-(3,4-difluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxybenzamide has a molecular weight of 547.51 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-N-[(1R)-2-[4-(3,4-difluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxybenzamide is sourced from PubChem (CID 11432776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).