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

C25H27F3N4O3S — CID 71457764

IUPAC(3R)-3-amino-N-[4-(1-methyl-4-phenylimidazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
SMILESCn1cc(-c2ccccc2)nc1C1(NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CCS(=O)(=O)CC1
InChIInChI=1S/C25H27F3N4O3S/c1-32-15-22(16-5-3-2-4-6-16)30-24(32)25(7-9-36(34,35)10-8-25)31-23(33)13-18(29)11-17-12-20(27)21(28)14-19(17)26/h2-6,12,14-15,18H,7-11,13,29H2,1H3,(H,31,33)/t18-/m1/s1
InChIKeyUAWBGHBZTCSWGQ-GOSISDBHSA-N
MW520.58 g/mol
LogP2.98
Rot. Bonds7

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

(3R)-3-amino-N-[4-(1-methyl-4-phenylimidazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide (PubChem CID 71457764) has the molecular formula C25H27F3N4O3S and a molecular weight of 520.58 g/mol. Its IUPAC name is (3R)-3-amino-N-[4-(1-methyl-4-phenylimidazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide.

Molecular Properties

Compound Name(3R)-3-amino-N-[4-(1-methyl-4-phenylimidazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
PubChem CID71457764
Molecular FormulaC25H27F3N4O3S
Molecular Weight520.58 g/mol
Exact Mass520.18
IUPAC Name(3R)-3-amino-N-[4-(1-methyl-4-phenylimidazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
SMILESCn1cc(-c2ccccc2)nc1C1(NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CCS(=O)(=O)CC1
InChIInChI=1S/C25H27F3N4O3S/c1-32-15-22(16-5-3-2-4-6-16)30-24(32)25(7-9-36(34,35)10-8-25)31-23(33)13-18(29)11-17-12-20(27)21(28)14-19(17)26/h2-6,12,14-15,18H,7-11,13,29H2,1H3,(H,31,33)/t18-/m1/s1
InChIKeyUAWBGHBZTCSWGQ-GOSISDBHSA-N
XLogP2.98
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1-methyl-4-phenylimidazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
The IUPAC name of (3R)-3-amino-N-[4-(1-methyl-4-phenylimidazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide (CID 71457764) is (3R)-3-amino-N-[4-(1-methyl-4-phenylimidazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide.
What is the SMILES notation for (3R)-3-amino-N-[4-(1-methyl-4-phenylimidazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
The canonical SMILES for (3R)-3-amino-N-[4-(1-methyl-4-phenylimidazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide is Cn1cc(-c2ccccc2)nc1C1(NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CCS(=O)(=O)CC1.
What is the InChIKey of (3R)-3-amino-N-[4-(1-methyl-4-phenylimidazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
The InChIKey is UAWBGHBZTCSWGQ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27F3N4O3S/c1-32-15-22(16-5-3-2-4-6-16)30-24(32)25(7-9-36(34,35)10-8-25)31-23(33)13-18(29)11-17-12-20(27)21(28)14-19(17)26/h2-6,12,14-15,18H,7-11,13,29H2,1H3,(H,31,33)/t18-/m1/s1.
What are the key properties of (3R)-3-amino-N-[4-(1-methyl-4-phenylimidazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
(3R)-3-amino-N-[4-(1-methyl-4-phenylimidazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide has a molecular weight of 520.58 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-[4-(1-methyl-4-phenylimidazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide is sourced from PubChem (CID 71457764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).