(3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2,4,5-trifluorophenyl)butanamide

C21H23F3N2O3S — CID 71452448

IUPAC(3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2,4,5-trifluorophenyl)butanamide
SMILESN[C@@H](CC(=O)NC1(c2ccccc2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H23F3N2O3S/c22-17-13-19(24)18(23)11-14(17)10-16(25)12-20(27)26-21(15-4-2-1-3-5-15)6-8-30(28,29)9-7-21/h1-5,11,13,16H,6-10,12,25H2,(H,26,27)/t16-/m1/s1
InChIKeyXQHUNZLJGVLJKJ-MRXNPFEDSA-N
MW440.49 g/mol
LogP2.58
Rot. Bonds6

About (3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2,4,5-trifluorophenyl)butanamide

(3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2,4,5-trifluorophenyl)butanamide (PubChem CID 71452448) has the molecular formula C21H23F3N2O3S and a molecular weight of 440.49 g/mol. Its IUPAC name is (3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2,4,5-trifluorophenyl)butanamide.

Molecular Properties

Compound Name(3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2,4,5-trifluorophenyl)butanamide
PubChem CID71452448
Molecular FormulaC21H23F3N2O3S
Molecular Weight440.49 g/mol
Exact Mass440.14
IUPAC Name(3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2,4,5-trifluorophenyl)butanamide
SMILESN[C@@H](CC(=O)NC1(c2ccccc2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H23F3N2O3S/c22-17-13-19(24)18(23)11-14(17)10-16(25)12-20(27)26-21(15-4-2-1-3-5-15)6-8-30(28,29)9-7-21/h1-5,11,13,16H,6-10,12,25H2,(H,26,27)/t16-/m1/s1
InChIKeyXQHUNZLJGVLJKJ-MRXNPFEDSA-N
XLogP2.58
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,1-dioxo-4-phenylthian-4-yl)-4-(2,4,5-trifluorophenyl)butanamide?
The IUPAC name of (3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2,4,5-trifluorophenyl)butanamide (CID 71452448) is (3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2,4,5-trifluorophenyl)butanamide.
What is the SMILES notation for (3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2,4,5-trifluorophenyl)butanamide?
The canonical SMILES for (3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2,4,5-trifluorophenyl)butanamide is N[C@@H](CC(=O)NC1(c2ccccc2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2,4,5-trifluorophenyl)butanamide?
The InChIKey is XQHUNZLJGVLJKJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23F3N2O3S/c22-17-13-19(24)18(23)11-14(17)10-16(25)12-20(27)26-21(15-4-2-1-3-5-15)6-8-30(28,29)9-7-21/h1-5,11,13,16H,6-10,12,25H2,(H,26,27)/t16-/m1/s1.
What are the key properties of (3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2,4,5-trifluorophenyl)butanamide?
(3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2,4,5-trifluorophenyl)butanamide has a molecular weight of 440.49 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2,4,5-trifluorophenyl)butanamide is sourced from PubChem (CID 71452448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).