(2S,3S)-N,2-dihydroxy-5-methyl-3-[(2R)-2-methyl-2-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbonyl]hexanamide

C21H30F3N3O5 — CID 87837003

IUPAC(2S,3S)-N,2-dihydroxy-5-methyl-3-[(2R)-2-methyl-2-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbonyl]hexanamide
SMILESCC(C)C[C@H](C(=O)N1CCNC[C@@]1(C)c1ccc(OCC(F)(F)F)cc1)[C@H](O)C(=O)NO
InChIInChI=1S/C21H30F3N3O5/c1-13(2)10-16(17(28)18(29)26-31)19(30)27-9-8-25-11-20(27,3)14-4-6-15(7-5-14)32-12-21(22,23)24/h4-7,13,16-17,25,28,31H,8-12H2,1-3H3,(H,26,29)/t16-,17-,20-/m0/s1
InChIKeyQLCLHLRCKJWMES-ZWOKBUDYSA-N
MW461.48 g/mol
LogP1.80
Rot. Bonds8

About (2S,3S)-N,2-dihydroxy-5-methyl-3-[(2R)-2-methyl-2-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbonyl]hexanamide

(2S,3S)-N,2-dihydroxy-5-methyl-3-[(2R)-2-methyl-2-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbonyl]hexanamide (PubChem CID 87837003) has the molecular formula C21H30F3N3O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is (2S,3S)-N,2-dihydroxy-5-methyl-3-[(2R)-2-methyl-2-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbonyl]hexanamide.

Molecular Properties

Compound Name(2S,3S)-N,2-dihydroxy-5-methyl-3-[(2R)-2-methyl-2-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbonyl]hexanamide
PubChem CID87837003
Molecular FormulaC21H30F3N3O5
Molecular Weight461.48 g/mol
Exact Mass461.21
IUPAC Name(2S,3S)-N,2-dihydroxy-5-methyl-3-[(2R)-2-methyl-2-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbonyl]hexanamide
SMILESCC(C)C[C@H](C(=O)N1CCNC[C@@]1(C)c1ccc(OCC(F)(F)F)cc1)[C@H](O)C(=O)NO
InChIInChI=1S/C21H30F3N3O5/c1-13(2)10-16(17(28)18(29)26-31)19(30)27-9-8-25-11-20(27,3)14-4-6-15(7-5-14)32-12-21(22,23)24/h4-7,13,16-17,25,28,31H,8-12H2,1-3H3,(H,26,29)/t16-,17-,20-/m0/s1
InChIKeyQLCLHLRCKJWMES-ZWOKBUDYSA-N
XLogP1.80
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

(2S,3S)-3-[(2R)-2-[4-(dimethylamino)phenyl]-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 87814537
(2S,3S)-3-[(2R)-2-(3-fluoro-2-propan-2-yloxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 91257888
(2S,3S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 87404400
(2S)-N,2-dihydroxy-3-methyl-N-[(2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-oxobutanamide
CID 87818979
(2R,3S)-3-[4-(4-fluorophenyl)-3,6-dihydroxy-2H-pyridine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 142687581
(2S,3S)-3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 11523743
(2S)-2-amino-4-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pentanamide
CID 119701662
1-amino-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]cyclohexane-1-carboxamide
CID 119303272
(2S,3S)-3-[(2R)-4-(4-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 11618194
1-amino-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]cyclopropane-1-carboxamide;hydrochloride
CID 119748696
N,2-dihydroxy-5-methyl-3-[(2R)-2-methyl-4-quinolin-3-ylpiperazine-1-carbonyl]hexanamide
CID 140522547
3-piperidin-4-yl-N-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide;hydrochloride
CID 119698638

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N,2-dihydroxy-5-methyl-3-[(2R)-2-methyl-2-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbonyl]hexanamide?
The IUPAC name of (2S,3S)-N,2-dihydroxy-5-methyl-3-[(2R)-2-methyl-2-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbonyl]hexanamide (CID 87837003) is (2S,3S)-N,2-dihydroxy-5-methyl-3-[(2R)-2-methyl-2-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbonyl]hexanamide.
What is the SMILES notation for (2S,3S)-N,2-dihydroxy-5-methyl-3-[(2R)-2-methyl-2-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbonyl]hexanamide?
The canonical SMILES for (2S,3S)-N,2-dihydroxy-5-methyl-3-[(2R)-2-methyl-2-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbonyl]hexanamide is CC(C)C[C@H](C(=O)N1CCNC[C@@]1(C)c1ccc(OCC(F)(F)F)cc1)[C@H](O)C(=O)NO.
What is the InChIKey of (2S,3S)-N,2-dihydroxy-5-methyl-3-[(2R)-2-methyl-2-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbonyl]hexanamide?
The InChIKey is QLCLHLRCKJWMES-ZWOKBUDYSA-N. The full InChI is InChI=1S/C21H30F3N3O5/c1-13(2)10-16(17(28)18(29)26-31)19(30)27-9-8-25-11-20(27,3)14-4-6-15(7-5-14)32-12-21(22,23)24/h4-7,13,16-17,25,28,31H,8-12H2,1-3H3,(H,26,29)/t16-,17-,20-/m0/s1.
What are the key properties of (2S,3S)-N,2-dihydroxy-5-methyl-3-[(2R)-2-methyl-2-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbonyl]hexanamide?
(2S,3S)-N,2-dihydroxy-5-methyl-3-[(2R)-2-methyl-2-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbonyl]hexanamide has a molecular weight of 461.48 g/mol, XLogP of 1.80, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N,2-dihydroxy-5-methyl-3-[(2R)-2-methyl-2-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbonyl]hexanamide is sourced from PubChem (CID 87837003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).