(3R)-4-[4-(4-fluorophenyl)piperidin-1-yl]oxy-3-N-hydroxy-1-N,1-N-dimethylpiperazine-1,3-dicarboxamide;sulfur monoxide

C19H28FN5O5S — CID 159948771

IUPAC(3R)-4-[4-(4-fluorophenyl)piperidin-1-yl]oxy-3-N-hydroxy-1-N,1-N-dimethylpiperazine-1,3-dicarboxamide;sulfur monoxide
SMILESCN(C)C(=O)N1CCN(ON2CCC(c3ccc(F)cc3)CC2)[C@@H](C(=O)NO)C1.O=S
InChIInChI=1S/C19H28FN5O4.OS/c1-22(2)19(27)23-11-12-25(17(13-23)18(26)21-28)29-24-9-7-15(8-10-24)14-3-5-16(20)6-4-14;1-2/h3-6,15,17,28H,7-13H2,1-2H3,(H,21,26);/t17-;/m1./s1
InChIKeyOBVHAUGKNQTJEM-UNTBIKODSA-N
MW457.53 g/mol
LogP0.69
Rot. Bonds4

About (3R)-4-[4-(4-fluorophenyl)piperidin-1-yl]oxy-3-N-hydroxy-1-N,1-N-dimethylpiperazine-1,3-dicarboxamide;sulfur monoxide

(3R)-4-[4-(4-fluorophenyl)piperidin-1-yl]oxy-3-N-hydroxy-1-N,1-N-dimethylpiperazine-1,3-dicarboxamide;sulfur monoxide (PubChem CID 159948771) has the molecular formula C19H28FN5O5S and a molecular weight of 457.53 g/mol. Its IUPAC name is (3R)-4-[4-(4-fluorophenyl)piperidin-1-yl]oxy-3-N-hydroxy-1-N,1-N-dimethylpiperazine-1,3-dicarboxamide;sulfur monoxide.

Molecular Properties

Compound Name(3R)-4-[4-(4-fluorophenyl)piperidin-1-yl]oxy-3-N-hydroxy-1-N,1-N-dimethylpiperazine-1,3-dicarboxamide;sulfur monoxide
PubChem CID159948771
Molecular FormulaC19H28FN5O5S
Molecular Weight457.53 g/mol
Exact Mass457.18
IUPAC Name(3R)-4-[4-(4-fluorophenyl)piperidin-1-yl]oxy-3-N-hydroxy-1-N,1-N-dimethylpiperazine-1,3-dicarboxamide;sulfur monoxide
SMILESCN(C)C(=O)N1CCN(ON2CCC(c3ccc(F)cc3)CC2)[C@@H](C(=O)NO)C1.O=S
InChIInChI=1S/C19H28FN5O4.OS/c1-22(2)19(27)23-11-12-25(17(13-23)18(26)21-28)29-24-9-7-15(8-10-24)14-3-5-16(20)6-4-14;1-2/h3-6,15,17,28H,7-13H2,1-2H3,(H,21,26);/t17-;/m1./s1
InChIKeyOBVHAUGKNQTJEM-UNTBIKODSA-N
XLogP0.69
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

methyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 70180289
(2R)-1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonyl-N-hydroxy-4-morpholin-4-ylsulfonylpiperazine-2-carboxamide
CID 18727150
3-N-[3-(4-fluorophenyl)propyl]-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 74249959
4-(4-fluorophenyl)-N-methyl-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]piperidine-1-carboxamide
CID 58509859
2-N-[(4-fluorophenyl)methyl]-1-N,1-N-dimethylpyrrolidine-1,2-dicarboxamide
CID 159386470
4-(2,4-difluoroanilino)-N,N-dimethylpiperidine-1-carboxamide
CID 83262257
4-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 52673339
4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 4605604
(E)-1-[4-(4-fluorophenyl)piperidin-1-yl]but-2-en-1-one
CID 18723464
methyl 4-(4-fluorophenyl)-1-methylpiperidine-2-carboxylate
CID 54404104
4-acetyl-1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-hydroxypiperazine-2-carboxamide
CID 22592870
4-(3,5-difluoroanilino)-N,N-dimethylpiperidine-1-carboxamide
CID 83202832

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-(4-fluorophenyl)piperidin-1-yl]oxy-3-N-hydroxy-1-N,1-N-dimethylpiperazine-1,3-dicarboxamide;sulfur monoxide?
The IUPAC name of (3R)-4-[4-(4-fluorophenyl)piperidin-1-yl]oxy-3-N-hydroxy-1-N,1-N-dimethylpiperazine-1,3-dicarboxamide;sulfur monoxide (CID 159948771) is (3R)-4-[4-(4-fluorophenyl)piperidin-1-yl]oxy-3-N-hydroxy-1-N,1-N-dimethylpiperazine-1,3-dicarboxamide;sulfur monoxide.
What is the SMILES notation for (3R)-4-[4-(4-fluorophenyl)piperidin-1-yl]oxy-3-N-hydroxy-1-N,1-N-dimethylpiperazine-1,3-dicarboxamide;sulfur monoxide?
The canonical SMILES for (3R)-4-[4-(4-fluorophenyl)piperidin-1-yl]oxy-3-N-hydroxy-1-N,1-N-dimethylpiperazine-1,3-dicarboxamide;sulfur monoxide is CN(C)C(=O)N1CCN(ON2CCC(c3ccc(F)cc3)CC2)[C@@H](C(=O)NO)C1.O=S.
What is the InChIKey of (3R)-4-[4-(4-fluorophenyl)piperidin-1-yl]oxy-3-N-hydroxy-1-N,1-N-dimethylpiperazine-1,3-dicarboxamide;sulfur monoxide?
The InChIKey is OBVHAUGKNQTJEM-UNTBIKODSA-N. The full InChI is InChI=1S/C19H28FN5O4.OS/c1-22(2)19(27)23-11-12-25(17(13-23)18(26)21-28)29-24-9-7-15(8-10-24)14-3-5-16(20)6-4-14;1-2/h3-6,15,17,28H,7-13H2,1-2H3,(H,21,26);/t17-;/m1./s1.
What are the key properties of (3R)-4-[4-(4-fluorophenyl)piperidin-1-yl]oxy-3-N-hydroxy-1-N,1-N-dimethylpiperazine-1,3-dicarboxamide;sulfur monoxide?
(3R)-4-[4-(4-fluorophenyl)piperidin-1-yl]oxy-3-N-hydroxy-1-N,1-N-dimethylpiperazine-1,3-dicarboxamide;sulfur monoxide has a molecular weight of 457.53 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(4-fluorophenyl)piperidin-1-yl]oxy-3-N-hydroxy-1-N,1-N-dimethylpiperazine-1,3-dicarboxamide;sulfur monoxide is sourced from PubChem (CID 159948771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).