(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]sulfonyl]piperazine-2-carboxamide

C27H29F4N3O6S — CID 87388447

IUPAC(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]sulfonyl]piperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)C2=COC=C(C3=CC=CC(F)(F)C3(F)F)O2)[C@@H](C(=O)NCc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C27H29F4N3O6S/c1-17(2)20-8-6-19(7-9-20)13-32-25(36)22-14-33(18(3)35)11-12-34(22)41(37,38)24-16-39-15-23(40-24)21-5-4-10-26(28,29)27(21,30)31/h4-10,15-17,22H,11-14H2,1-3H3,(H,32,36)/t22-/m1/s1
InChIKeyPVCKCDNOOXLWAK-JOCHJYFZSA-N
MW599.60 g/mol
LogP3.74
Rot. Bonds7

About (2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]sulfonyl]piperazine-2-carboxamide

(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]sulfonyl]piperazine-2-carboxamide (PubChem CID 87388447) has the molecular formula C27H29F4N3O6S and a molecular weight of 599.60 g/mol. Its IUPAC name is (2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]sulfonyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]sulfonyl]piperazine-2-carboxamide
PubChem CID87388447
Molecular FormulaC27H29F4N3O6S
Molecular Weight599.60 g/mol
Exact Mass599.17
IUPAC Name(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]sulfonyl]piperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)C2=COC=C(C3=CC=CC(F)(F)C3(F)F)O2)[C@@H](C(=O)NCc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C27H29F4N3O6S/c1-17(2)20-8-6-19(7-9-20)13-32-25(36)22-14-33(18(3)35)11-12-34(22)41(37,38)24-16-39-15-23(40-24)21-5-4-10-26(28,29)27(21,30)31/h4-10,15-17,22H,11-14H2,1-3H3,(H,32,36)/t22-/m1/s1
InChIKeyPVCKCDNOOXLWAK-JOCHJYFZSA-N
XLogP3.74
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.60
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]sulfonyl]piperazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-acetyl-N-[(4-aminophenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 25055274
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056318
(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409247
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide
CID 67411867
3-[5-[4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylthiophen-2-yl]propanoic acid
CID 67408851
4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 67409945
methyl 3-[4-[(2R)-4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylphenoxy]propanoate
CID 67410673
4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid
CID 69101937
(2R)-4-acetyl-N-[2-[4-(dihydroxymethyl)phenyl]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 143561481
(3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67409830
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperazine-2-carboxamide
CID 67409094
(2R)-4-(2-cyanoacetyl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410807

Frequently Asked Questions

What is the IUPAC name of (2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]sulfonyl]piperazine-2-carboxamide?
The IUPAC name of (2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]sulfonyl]piperazine-2-carboxamide (CID 87388447) is (2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]sulfonyl]piperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]sulfonyl]piperazine-2-carboxamide?
The canonical SMILES for (2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]sulfonyl]piperazine-2-carboxamide is CC(=O)N1CCN(S(=O)(=O)C2=COC=C(C3=CC=CC(F)(F)C3(F)F)O2)[C@@H](C(=O)NCc2ccc(C(C)C)cc2)C1.
What is the InChIKey of (2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]sulfonyl]piperazine-2-carboxamide?
The InChIKey is PVCKCDNOOXLWAK-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H29F4N3O6S/c1-17(2)20-8-6-19(7-9-20)13-32-25(36)22-14-33(18(3)35)11-12-34(22)41(37,38)24-16-39-15-23(40-24)21-5-4-10-26(28,29)27(21,30)31/h4-10,15-17,22H,11-14H2,1-3H3,(H,32,36)/t22-/m1/s1.
What are the key properties of (2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]sulfonyl]piperazine-2-carboxamide?
(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]sulfonyl]piperazine-2-carboxamide has a molecular weight of 599.60 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]sulfonyl]piperazine-2-carboxamide is sourced from PubChem (CID 87388447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).