(2S)-N,2-dihydroxy-3-methyl-N-[(2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-oxobutanamide

C17H22F3N3O5 — CID 87818979

IUPAC(2S)-N,2-dihydroxy-3-methyl-N-[(2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-oxobutanamide
SMILESCC(C=O)[C@H](O)C(=O)N(O)N1CCNC[C@@]1(C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H22F3N3O5/c1-11(9-24)14(25)15(26)23(27)22-8-7-21-10-16(22,2)12-3-5-13(6-4-12)28-17(18,19)20/h3-6,9,11,14,21,25,27H,7-8,10H2,1-2H3/t11?,14-,16-/m0/s1
InChIKeyIBMRROHPVQQHNT-VYIWWYPRSA-N
MW405.37 g/mol
LogP1.03
Rot. Bonds6

About (2S)-N,2-dihydroxy-3-methyl-N-[(2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-oxobutanamide

(2S)-N,2-dihydroxy-3-methyl-N-[(2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-oxobutanamide (PubChem CID 87818979) has the molecular formula C17H22F3N3O5 and a molecular weight of 405.37 g/mol. Its IUPAC name is (2S)-N,2-dihydroxy-3-methyl-N-[(2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound Name(2S)-N,2-dihydroxy-3-methyl-N-[(2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-oxobutanamide
PubChem CID87818979
Molecular FormulaC17H22F3N3O5
Molecular Weight405.37 g/mol
Exact Mass405.15
IUPAC Name(2S)-N,2-dihydroxy-3-methyl-N-[(2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-oxobutanamide
SMILESCC(C=O)[C@H](O)C(=O)N(O)N1CCNC[C@@]1(C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H22F3N3O5/c1-11(9-24)14(25)15(26)23(27)22-8-7-21-10-16(22,2)12-3-5-13(6-4-12)28-17(18,19)20/h3-6,9,11,14,21,25,27H,7-8,10H2,1-2H3/t11?,14-,16-/m0/s1
InChIKeyIBMRROHPVQQHNT-VYIWWYPRSA-N
XLogP1.03
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (2S)-N,2-dihydroxy-3-methyl-N-[(2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-oxobutanamide?
The IUPAC name of (2S)-N,2-dihydroxy-3-methyl-N-[(2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-oxobutanamide (CID 87818979) is (2S)-N,2-dihydroxy-3-methyl-N-[(2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-oxobutanamide.
What is the SMILES notation for (2S)-N,2-dihydroxy-3-methyl-N-[(2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-oxobutanamide?
The canonical SMILES for (2S)-N,2-dihydroxy-3-methyl-N-[(2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-oxobutanamide is CC(C=O)[C@H](O)C(=O)N(O)N1CCNC[C@@]1(C)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2S)-N,2-dihydroxy-3-methyl-N-[(2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-oxobutanamide?
The InChIKey is IBMRROHPVQQHNT-VYIWWYPRSA-N. The full InChI is InChI=1S/C17H22F3N3O5/c1-11(9-24)14(25)15(26)23(27)22-8-7-21-10-16(22,2)12-3-5-13(6-4-12)28-17(18,19)20/h3-6,9,11,14,21,25,27H,7-8,10H2,1-2H3/t11?,14-,16-/m0/s1.
What are the key properties of (2S)-N,2-dihydroxy-3-methyl-N-[(2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-oxobutanamide?
(2S)-N,2-dihydroxy-3-methyl-N-[(2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-oxobutanamide has a molecular weight of 405.37 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,2-dihydroxy-3-methyl-N-[(2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 87818979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).