(3R,5R)-1-acetyl-N-[4-[(3Z)-2,4-dimethoxypenta-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide

C27H32FN5O6S — CID 134552813

IUPAC(3R,5R)-1-acetyl-N-[4-[(3Z)-2,4-dimethoxypenta-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide
SMILESC=C(OC)/C(=C(\C)OC)n1c(NS(=O)(=O)[C@@H]2C[C@H](c3ccc(F)cc3)CN(C(C)=O)C2)nnc1-c1ccc(C)o1
InChIInChI=1S/C27H32FN5O6S/c1-16-7-12-24(39-16)26-29-30-27(33(26)25(17(2)37-5)18(3)38-6)31-40(35,36)23-13-21(14-32(15-23)19(4)34)20-8-10-22(28)11-9-20/h7-12,21,23H,2,13-15H2,1,3-6H3,(H,30,31)/b25-18-/t21-,23+/m0/s1
InChIKeyAVXSZUQGMKPVDD-HBFWTWQYSA-N
MW573.65 g/mol
LogP4.13
Rot. Bonds9

About (3R,5R)-1-acetyl-N-[4-[(3Z)-2,4-dimethoxypenta-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide

(3R,5R)-1-acetyl-N-[4-[(3Z)-2,4-dimethoxypenta-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide (PubChem CID 134552813) has the molecular formula C27H32FN5O6S and a molecular weight of 573.65 g/mol. Its IUPAC name is (3R,5R)-1-acetyl-N-[4-[(3Z)-2,4-dimethoxypenta-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide.

Molecular Properties

Compound Name(3R,5R)-1-acetyl-N-[4-[(3Z)-2,4-dimethoxypenta-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide
PubChem CID134552813
Molecular FormulaC27H32FN5O6S
Molecular Weight573.65 g/mol
Exact Mass573.21
IUPAC Name(3R,5R)-1-acetyl-N-[4-[(3Z)-2,4-dimethoxypenta-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide
SMILESC=C(OC)/C(=C(\C)OC)n1c(NS(=O)(=O)[C@@H]2C[C@H](c3ccc(F)cc3)CN(C(C)=O)C2)nnc1-c1ccc(C)o1
InChIInChI=1S/C27H32FN5O6S/c1-16-7-12-24(39-16)26-29-30-27(33(26)25(17(2)37-5)18(3)38-6)31-40(35,36)23-13-21(14-32(15-23)19(4)34)20-8-10-22(28)11-9-20/h7-12,21,23H,2,13-15H2,1,3-6H3,(H,30,31)/b25-18-/t21-,23+/m0/s1
InChIKeyAVXSZUQGMKPVDD-HBFWTWQYSA-N
XLogP4.13
TPSA128.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.65
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-acetyl-N-[4-[(3Z)-2,4-dimethoxypenta-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide?
The IUPAC name of (3R,5R)-1-acetyl-N-[4-[(3Z)-2,4-dimethoxypenta-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide (CID 134552813) is (3R,5R)-1-acetyl-N-[4-[(3Z)-2,4-dimethoxypenta-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide.
What is the SMILES notation for (3R,5R)-1-acetyl-N-[4-[(3Z)-2,4-dimethoxypenta-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide?
The canonical SMILES for (3R,5R)-1-acetyl-N-[4-[(3Z)-2,4-dimethoxypenta-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide is C=C(OC)/C(=C(\C)OC)n1c(NS(=O)(=O)[C@@H]2C[C@H](c3ccc(F)cc3)CN(C(C)=O)C2)nnc1-c1ccc(C)o1.
What is the InChIKey of (3R,5R)-1-acetyl-N-[4-[(3Z)-2,4-dimethoxypenta-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide?
The InChIKey is AVXSZUQGMKPVDD-HBFWTWQYSA-N. The full InChI is InChI=1S/C27H32FN5O6S/c1-16-7-12-24(39-16)26-29-30-27(33(26)25(17(2)37-5)18(3)38-6)31-40(35,36)23-13-21(14-32(15-23)19(4)34)20-8-10-22(28)11-9-20/h7-12,21,23H,2,13-15H2,1,3-6H3,(H,30,31)/b25-18-/t21-,23+/m0/s1.
What are the key properties of (3R,5R)-1-acetyl-N-[4-[(3Z)-2,4-dimethoxypenta-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide?
(3R,5R)-1-acetyl-N-[4-[(3Z)-2,4-dimethoxypenta-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide has a molecular weight of 573.65 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-acetyl-N-[4-[(3Z)-2,4-dimethoxypenta-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide is sourced from PubChem (CID 134552813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).