(3R)-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide

C18H24FN5O5S — CID 18727144

IUPAC(3R)-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide
SMILESCNC(=O)N1CCN(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C18H24FN5O5S/c1-20-18(26)22-10-11-24(16(12-22)17(25)21-27)30(28,29)23-8-6-14(7-9-23)13-2-4-15(19)5-3-13/h2-6,16,27H,7-12H2,1H3,(H,20,26)(H,21,25)/t16-/m1/s1
InChIKeyRKNRMLHDLSOXBO-MRXNPFEDSA-N
MW441.49 g/mol
LogP-0.01
Rot. Bonds4

About (3R)-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide

(3R)-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide (PubChem CID 18727144) has the molecular formula C18H24FN5O5S and a molecular weight of 441.49 g/mol. Its IUPAC name is (3R)-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3R)-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide
PubChem CID18727144
Molecular FormulaC18H24FN5O5S
Molecular Weight441.49 g/mol
Exact Mass441.15
IUPAC Name(3R)-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide
SMILESCNC(=O)N1CCN(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C18H24FN5O5S/c1-20-18(26)22-10-11-24(16(12-22)17(25)21-27)30(28,29)23-8-6-14(7-9-23)13-2-4-15(19)5-3-13/h2-6,16,27H,7-12H2,1H3,(H,20,26)(H,21,25)/t16-/m1/s1
InChIKeyRKNRMLHDLSOXBO-MRXNPFEDSA-N
XLogP-0.01
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide?
The IUPAC name of (3R)-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide (CID 18727144) is (3R)-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide.
What is the SMILES notation for (3R)-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide?
The canonical SMILES for (3R)-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide is CNC(=O)N1CCN(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)[C@@H](C(=O)NO)C1.
What is the InChIKey of (3R)-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide?
The InChIKey is RKNRMLHDLSOXBO-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H24FN5O5S/c1-20-18(26)22-10-11-24(16(12-22)17(25)21-27)30(28,29)23-8-6-14(7-9-23)13-2-4-15(19)5-3-13/h2-6,16,27H,7-12H2,1H3,(H,20,26)(H,21,25)/t16-/m1/s1.
What are the key properties of (3R)-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide?
(3R)-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide has a molecular weight of 441.49 g/mol, XLogP of -0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide is sourced from PubChem (CID 18727144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).