4-[(2R)-oxolane-2-carbonyl]-N-[4-[(S)-trifluoromethylsulfinyl]phenyl]piperazine-1-carboxamide

C17H20F3N3O4S — CID 96529164

IUPAC4-[(2R)-oxolane-2-carbonyl]-N-[4-[(S)-trifluoromethylsulfinyl]phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc([S@](=O)C(F)(F)F)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1
InChIInChI=1S/C17H20F3N3O4S/c18-17(19,20)28(26)13-5-3-12(4-6-13)21-16(25)23-9-7-22(8-10-23)15(24)14-2-1-11-27-14/h3-6,14H,1-2,7-11H2,(H,21,25)/t14-,28+/m1/s1
InChIKeyASTOCHPWFFPCDK-SUMNFNSASA-N
MW419.43 g/mol
LogP2.17
Rot. Bonds3

About 4-[(2R)-oxolane-2-carbonyl]-N-[4-[(S)-trifluoromethylsulfinyl]phenyl]piperazine-1-carboxamide

4-[(2R)-oxolane-2-carbonyl]-N-[4-[(S)-trifluoromethylsulfinyl]phenyl]piperazine-1-carboxamide (PubChem CID 96529164) has the molecular formula C17H20F3N3O4S and a molecular weight of 419.43 g/mol. Its IUPAC name is 4-[(2R)-oxolane-2-carbonyl]-N-[4-[(S)-trifluoromethylsulfinyl]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2R)-oxolane-2-carbonyl]-N-[4-[(S)-trifluoromethylsulfinyl]phenyl]piperazine-1-carboxamide
PubChem CID96529164
Molecular FormulaC17H20F3N3O4S
Molecular Weight419.43 g/mol
Exact Mass419.11
IUPAC Name4-[(2R)-oxolane-2-carbonyl]-N-[4-[(S)-trifluoromethylsulfinyl]phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc([S@](=O)C(F)(F)F)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1
InChIInChI=1S/C17H20F3N3O4S/c18-17(19,20)28(26)13-5-3-12(4-6-13)21-16(25)23-9-7-22(8-10-23)15(24)14-2-1-11-27-14/h3-6,14H,1-2,7-11H2,(H,21,25)/t14-,28+/m1/s1
InChIKeyASTOCHPWFFPCDK-SUMNFNSASA-N
XLogP2.17
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylphenyl)-4-[(2R)-oxetane-2-carbonyl]piperazine-1-carboxamide
CID 97247477
N-(1,3-benzodioxol-5-yl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carboxamide
CID 970148
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 47032814
N-(3-chloro-4-methylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide
CID 2476720
3-(hydroxymethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]pyrrolidine-1-carboxamide
CID 111840773
N-[6-(diethylamino)-3-pyridinyl]-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carboxamide
CID 94168440
N-[6-(diethylamino)-3-pyridinyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide
CID 94168439
N-[4-[4-(oxolane-2-carbonyl)piperazin-1-yl]phenyl]acetamide
CID 113078283
4-(oxolane-2-carbonyl)-N-[4-(pyrazol-1-ylmethyl)phenyl]piperazine-1-carboxamide
CID 60591485
N-(4-bromophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 1301969
N-(4-bromophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 1301971
4-(oxolane-2-carbonyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)piperazine-1-carboxamide
CID 4983411

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-oxolane-2-carbonyl]-N-[4-[(S)-trifluoromethylsulfinyl]phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[(2R)-oxolane-2-carbonyl]-N-[4-[(S)-trifluoromethylsulfinyl]phenyl]piperazine-1-carboxamide (CID 96529164) is 4-[(2R)-oxolane-2-carbonyl]-N-[4-[(S)-trifluoromethylsulfinyl]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[(2R)-oxolane-2-carbonyl]-N-[4-[(S)-trifluoromethylsulfinyl]phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[(2R)-oxolane-2-carbonyl]-N-[4-[(S)-trifluoromethylsulfinyl]phenyl]piperazine-1-carboxamide is O=C(Nc1ccc([S@](=O)C(F)(F)F)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1.
What is the InChIKey of 4-[(2R)-oxolane-2-carbonyl]-N-[4-[(S)-trifluoromethylsulfinyl]phenyl]piperazine-1-carboxamide?
The InChIKey is ASTOCHPWFFPCDK-SUMNFNSASA-N. The full InChI is InChI=1S/C17H20F3N3O4S/c18-17(19,20)28(26)13-5-3-12(4-6-13)21-16(25)23-9-7-22(8-10-23)15(24)14-2-1-11-27-14/h3-6,14H,1-2,7-11H2,(H,21,25)/t14-,28+/m1/s1.
What are the key properties of 4-[(2R)-oxolane-2-carbonyl]-N-[4-[(S)-trifluoromethylsulfinyl]phenyl]piperazine-1-carboxamide?
4-[(2R)-oxolane-2-carbonyl]-N-[4-[(S)-trifluoromethylsulfinyl]phenyl]piperazine-1-carboxamide has a molecular weight of 419.43 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-oxolane-2-carbonyl]-N-[4-[(S)-trifluoromethylsulfinyl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 96529164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).