(3R)-3-amino-N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide

C24H25F3N4O5S — CID 71461399

IUPAC(3R)-3-amino-N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
SMILESCOc1cccc(-c2nnc(C3(NC(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCS(=O)(=O)CC3)o2)c1
InChIInChI=1S/C24H25F3N4O5S/c1-35-17-4-2-3-14(10-17)22-30-31-23(36-22)24(5-7-37(33,34)8-6-24)29-21(32)12-16(28)9-15-11-19(26)20(27)13-18(15)25/h2-4,10-11,13,16H,5-9,12,28H2,1H3,(H,29,32)/t16-/m1/s1
InChIKeyLUJUVXYDOJRBAL-MRXNPFEDSA-N
MW538.55 g/mol
LogP2.64
Rot. Bonds8

About (3R)-3-amino-N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide

(3R)-3-amino-N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide (PubChem CID 71461399) has the molecular formula C24H25F3N4O5S and a molecular weight of 538.55 g/mol. Its IUPAC name is (3R)-3-amino-N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide.

Molecular Properties

Compound Name(3R)-3-amino-N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
PubChem CID71461399
Molecular FormulaC24H25F3N4O5S
Molecular Weight538.55 g/mol
Exact Mass538.15
IUPAC Name(3R)-3-amino-N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
SMILESCOc1cccc(-c2nnc(C3(NC(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCS(=O)(=O)CC3)o2)c1
InChIInChI=1S/C24H25F3N4O5S/c1-35-17-4-2-3-14(10-17)22-30-31-23(36-22)24(5-7-37(33,34)8-6-24)29-21(32)12-16(28)9-15-11-19(26)20(27)13-18(15)25/h2-4,10-11,13,16H,5-9,12,28H2,1H3,(H,29,32)/t16-/m1/s1
InChIKeyLUJUVXYDOJRBAL-MRXNPFEDSA-N
XLogP2.64
TPSA137.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.55
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3R)-3-amino-N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
The IUPAC name of (3R)-3-amino-N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide (CID 71461399) is (3R)-3-amino-N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide.
What is the SMILES notation for (3R)-3-amino-N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
The canonical SMILES for (3R)-3-amino-N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide is COc1cccc(-c2nnc(C3(NC(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCS(=O)(=O)CC3)o2)c1.
What is the InChIKey of (3R)-3-amino-N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
The InChIKey is LUJUVXYDOJRBAL-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H25F3N4O5S/c1-35-17-4-2-3-14(10-17)22-30-31-23(36-22)24(5-7-37(33,34)8-6-24)29-21(32)12-16(28)9-15-11-19(26)20(27)13-18(15)25/h2-4,10-11,13,16H,5-9,12,28H2,1H3,(H,29,32)/t16-/m1/s1.
What are the key properties of (3R)-3-amino-N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
(3R)-3-amino-N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide has a molecular weight of 538.55 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide is sourced from PubChem (CID 71461399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).