(3R)-1-N-(4-acetylphenyl)-4-(4-fluorophenyl)sulfonyl-3-N-[(3S)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide

C25H28FN5O6S — CID 7674055

IUPAC(3R)-1-N-(4-acetylphenyl)-4-(4-fluorophenyl)sulfonyl-3-N-[(3S)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)[C@@H](C(=O)N[C@H]3CCCNC3=O)C2)cc1
InChIInChI=1S/C25H28FN5O6S/c1-16(32)17-4-8-19(9-5-17)28-25(35)30-13-14-31(38(36,37)20-10-6-18(26)7-11-20)22(15-30)24(34)29-21-3-2-12-27-23(21)33/h4-11,21-22H,2-3,12-15H2,1H3,(H,27,33)(H,28,35)(H,29,34)/t21-,22+/m0/s1
InChIKeyRCIFHCWSIDTUSG-FCHUYYIVSA-N
MW545.59 g/mol
LogP1.33
Rot. Bonds6

About (3R)-1-N-(4-acetylphenyl)-4-(4-fluorophenyl)sulfonyl-3-N-[(3S)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide

(3R)-1-N-(4-acetylphenyl)-4-(4-fluorophenyl)sulfonyl-3-N-[(3S)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide (PubChem CID 7674055) has the molecular formula C25H28FN5O6S and a molecular weight of 545.59 g/mol. Its IUPAC name is (3R)-1-N-(4-acetylphenyl)-4-(4-fluorophenyl)sulfonyl-3-N-[(3S)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3R)-1-N-(4-acetylphenyl)-4-(4-fluorophenyl)sulfonyl-3-N-[(3S)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide
PubChem CID7674055
Molecular FormulaC25H28FN5O6S
Molecular Weight545.59 g/mol
Exact Mass545.17
IUPAC Name(3R)-1-N-(4-acetylphenyl)-4-(4-fluorophenyl)sulfonyl-3-N-[(3S)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)[C@@H](C(=O)N[C@H]3CCCNC3=O)C2)cc1
InChIInChI=1S/C25H28FN5O6S/c1-16(32)17-4-8-19(9-5-17)28-25(35)30-13-14-31(38(36,37)20-10-6-18(26)7-11-20)22(15-30)24(34)29-21-3-2-12-27-23(21)33/h4-11,21-22H,2-3,12-15H2,1H3,(H,27,33)(H,28,35)(H,29,34)/t21-,22+/m0/s1
InChIKeyRCIFHCWSIDTUSG-FCHUYYIVSA-N
XLogP1.33
TPSA144.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-N-(4-acetylphenyl)-4-methylsulfonyl-3-N-[(3R)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide
CID 163173679
1-(4-fluorophenyl)sulfonyl-4-methylsulfonyl-N-(2-oxopiperidin-3-yl)piperazine-2-carboxamide
CID 78522962
(2R)-1-(4-fluorophenyl)sulfonyl-4-methylsulfonyl-N-[(3R)-2-oxopiperidin-3-yl]piperazine-2-carboxamide
CID 162810420
1-(4-fluorophenyl)sulfonyl-4-(morpholine-4-carbonyl)-N-(2-oxopiperidin-3-yl)piperazine-2-carboxamide
CID 73139128
4-(4-fluorophenyl)sulfonyl-3-N-methyl-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide
CID 134084972
(2R)-1-N-cyclohexyl-4-(4-fluorophenyl)sulfonyl-2-N-[(3R)-2-oxopiperidin-3-yl]piperazine-1,2-dicarboxamide
CID 162810031
(2S)-1-(3-fluorobenzoyl)-4-(4-fluorophenyl)sulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide
CID 11912348
4-(4-fluorophenyl)sulfonyl-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide
CID 134084984
4-(benzenesulfonyl)-1-N-(4-methylphenyl)-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-1,3-dicarboxamide
CID 134085085
(2R)-N-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865516
N-(4-acetylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 4205224
(2S)-4-(1-methylpyrrole-2-carbonyl)-1-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide
CID 7682019

Frequently Asked Questions

What is the IUPAC name of (3R)-1-N-(4-acetylphenyl)-4-(4-fluorophenyl)sulfonyl-3-N-[(3S)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide?
The IUPAC name of (3R)-1-N-(4-acetylphenyl)-4-(4-fluorophenyl)sulfonyl-3-N-[(3S)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide (CID 7674055) is (3R)-1-N-(4-acetylphenyl)-4-(4-fluorophenyl)sulfonyl-3-N-[(3S)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide.
What is the SMILES notation for (3R)-1-N-(4-acetylphenyl)-4-(4-fluorophenyl)sulfonyl-3-N-[(3S)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide?
The canonical SMILES for (3R)-1-N-(4-acetylphenyl)-4-(4-fluorophenyl)sulfonyl-3-N-[(3S)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide is CC(=O)c1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)[C@@H](C(=O)N[C@H]3CCCNC3=O)C2)cc1.
What is the InChIKey of (3R)-1-N-(4-acetylphenyl)-4-(4-fluorophenyl)sulfonyl-3-N-[(3S)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide?
The InChIKey is RCIFHCWSIDTUSG-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H28FN5O6S/c1-16(32)17-4-8-19(9-5-17)28-25(35)30-13-14-31(38(36,37)20-10-6-18(26)7-11-20)22(15-30)24(34)29-21-3-2-12-27-23(21)33/h4-11,21-22H,2-3,12-15H2,1H3,(H,27,33)(H,28,35)(H,29,34)/t21-,22+/m0/s1.
What are the key properties of (3R)-1-N-(4-acetylphenyl)-4-(4-fluorophenyl)sulfonyl-3-N-[(3S)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide?
(3R)-1-N-(4-acetylphenyl)-4-(4-fluorophenyl)sulfonyl-3-N-[(3S)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide has a molecular weight of 545.59 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-N-(4-acetylphenyl)-4-(4-fluorophenyl)sulfonyl-3-N-[(3S)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide is sourced from PubChem (CID 7674055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).