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

C23H22F4N4O4S — CID 71455961

IUPAC(3R)-3-amino-N-[4-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
SMILESN[C@@H](CC(=O)NC1(c2nnc(-c3cccc(F)c3)o2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H22F4N4O4S/c24-15-3-1-2-13(8-15)21-30-31-22(35-21)23(4-6-36(33,34)7-5-23)29-20(32)11-16(28)9-14-10-18(26)19(27)12-17(14)25/h1-3,8,10,12,16H,4-7,9,11,28H2,(H,29,32)/t16-/m1/s1
InChIKeyRCQKKAVUHIDOSU-MRXNPFEDSA-N
MW526.51 g/mol
LogP2.77
Rot. Bonds7

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

(3R)-3-amino-N-[4-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide (PubChem CID 71455961) has the molecular formula C23H22F4N4O4S and a molecular weight of 526.51 g/mol. Its IUPAC name is (3R)-3-amino-N-[4-[5-(3-fluorophenyl)-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-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
PubChem CID71455961
Molecular FormulaC23H22F4N4O4S
Molecular Weight526.51 g/mol
Exact Mass526.13
IUPAC Name(3R)-3-amino-N-[4-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
SMILESN[C@@H](CC(=O)NC1(c2nnc(-c3cccc(F)c3)o2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H22F4N4O4S/c24-15-3-1-2-13(8-15)21-30-31-22(35-21)23(4-6-36(33,34)7-5-23)29-20(32)11-16(28)9-14-10-18(26)19(27)12-17(14)25/h1-3,8,10,12,16H,4-7,9,11,28H2,(H,29,32)/t16-/m1/s1
InChIKeyRCQKKAVUHIDOSU-MRXNPFEDSA-N
XLogP2.77
TPSA128.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.51
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-[4-[5-(3-fluorophenyl)-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-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide (CID 71455961) is (3R)-3-amino-N-[4-[5-(3-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide is N[C@@H](CC(=O)NC1(c2nnc(-c3cccc(F)c3)o2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-N-[4-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
The InChIKey is RCQKKAVUHIDOSU-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22F4N4O4S/c24-15-3-1-2-13(8-15)21-30-31-22(35-21)23(4-6-36(33,34)7-5-23)29-20(32)11-16(28)9-14-10-18(26)19(27)12-17(14)25/h1-3,8,10,12,16H,4-7,9,11,28H2,(H,29,32)/t16-/m1/s1.
What are the key properties of (3R)-3-amino-N-[4-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
(3R)-3-amino-N-[4-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide has a molecular weight of 526.51 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-[4-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide is sourced from PubChem (CID 71455961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).