CID 158721674

C33H47BF6N2NaO7 — CID 158721674

IUPAC—
SMILESCC(C)C(=O)CC(=O)N[C@@H](C)c1cccc(OCC(F)(F)F)c1.CC(C)C(O)CC(=O)N[C@@H](C)c1cccc(OCC(F)(F)F)c1.CO.[B].[H-].[Na+]
InChIInChI=1S/C16H22F3NO3.C16H20F3NO3.CH4O.B.Na.H/c2*1-10(2)14(21)8-15(22)20-11(3)12-5-4-6-13(7-12)23-9-16(17,18)19;1-2;;;/h4-7,10-11,14,21H,8-9H2,1-3H3,(H,20,22);4-7,10-11H,8-9H2,1-3H3,(H,20,22);2H,1H3;;;/q;;;;+1;-1/t11-,14?;11-;;;;/m00..../s1
InChIKeyMBLMTOXSXORDFF-MDGIWOODSA-N
MW731.54 g/mol
LogP2.98
Rot. Bonds14

About CID 158721674

CID 158721674 (PubChem CID 158721674) has the molecular formula C33H47BF6N2NaO7 and a molecular weight of 731.54 g/mol.

Molecular Properties

Compound NameCID 158721674
PubChem CID158721674
Molecular FormulaC33H47BF6N2NaO7
Molecular Weight731.54 g/mol
Exact Mass731.33
IUPAC Name—
SMILESCC(C)C(=O)CC(=O)N[C@@H](C)c1cccc(OCC(F)(F)F)c1.CC(C)C(O)CC(=O)N[C@@H](C)c1cccc(OCC(F)(F)F)c1.CO.[B].[H-].[Na+]
InChIInChI=1S/C16H22F3NO3.C16H20F3NO3.CH4O.B.Na.H/c2*1-10(2)14(21)8-15(22)20-11(3)12-5-4-6-13(7-12)23-9-16(17,18)19;1-2;;;/h4-7,10-11,14,21H,8-9H2,1-3H3,(H,20,22);4-7,10-11H,8-9H2,1-3H3,(H,20,22);2H,1H3;;;/q;;;;+1;-1/t11-,14?;11-;;;;/m00..../s1
InChIKeyMBLMTOXSXORDFF-MDGIWOODSA-N
XLogP2.98
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.54
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-hydroxy-4-methyl-N-[(1S)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(trifluoromethyl)pentanamide
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CID 159341282
(3R)-3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide;(3S)-3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide;3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide
CID 157286212
6-methyl-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrazine-2-carboxamide
CID 174811246
2,2,2-trifluoroethyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 81373961
2-methyl-6-(2-methylpropanoylamino)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyridine-4-carboxamide
CID 67508998
2-methylpropan-2-amine;N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
CID 162622088
N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 55902507
2-(ethylamino)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
CID 151094917
4-amino-N-[3-(2,2,2-trifluoroethoxy)phenyl]pentanamide
CID 120560452
N-[1-(3-aminophenyl)ethyl]-3,4,4-trimethylpentanamide
CID 63832849
2,2,2-trifluoro-N-[1-(3-propan-2-yloxyphenyl)ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of CID 158721674?
The IUPAC name of CID 158721674 (CID 158721674) is not available.
What is the SMILES notation for CID 158721674?
The canonical SMILES for CID 158721674 is CC(C)C(=O)CC(=O)N[C@@H](C)c1cccc(OCC(F)(F)F)c1.CC(C)C(O)CC(=O)N[C@@H](C)c1cccc(OCC(F)(F)F)c1.CO.[B].[H-].[Na+].
What is the InChIKey of CID 158721674?
The InChIKey is MBLMTOXSXORDFF-MDGIWOODSA-N. The full InChI is InChI=1S/C16H22F3NO3.C16H20F3NO3.CH4O.B.Na.H/c2*1-10(2)14(21)8-15(22)20-11(3)12-5-4-6-13(7-12)23-9-16(17,18)19;1-2;;;/h4-7,10-11,14,21H,8-9H2,1-3H3,(H,20,22);4-7,10-11H,8-9H2,1-3H3,(H,20,22);2H,1H3;;;/q;;;;+1;-1/t11-,14?;11-;;;;/m00..../s1.
What are the key properties of CID 158721674?
CID 158721674 has a molecular weight of 731.54 g/mol, XLogP of 2.98, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158721674 is sourced from PubChem (CID 158721674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).