CID 157197673

C35H47BF10N2NaO9 — CID 157197673

IUPAC—
SMILESCC(C)(C)C(=O)CC(=O)N[C@@H](COC(F)F)c1cccc(OC(F)(F)F)c1.CC(C)(C)C(O)CC(=O)N[C@@H](COC(F)F)c1cccc(OC(F)(F)F)c1.CO.[B].[H-].[Na+]
InChIInChI=1S/C17H22F5NO4.C17H20F5NO4.CH4O.B.Na.H/c2*1-16(2,3)13(24)8-14(25)23-12(9-26-15(18)19)10-5-4-6-11(7-10)27-17(20,21)22;1-2;;;/h4-7,12-13,15,24H,8-9H2,1-3H3,(H,23,25);4-7,12,15H,8-9H2,1-3H3,(H,23,25);2H,1H3;;;/q;;;;+1;-1/t12-,13?;12-;;;;/m00..../s1
InChIKeyIWQGECRRNAGZAD-LDRAKASFSA-N
MW863.55 g/mol
LogP4.11
Rot. Bonds16

About CID 157197673

CID 157197673 (PubChem CID 157197673) has the molecular formula C35H47BF10N2NaO9 and a molecular weight of 863.55 g/mol.

Molecular Properties

Compound NameCID 157197673
PubChem CID157197673
Molecular FormulaC35H47BF10N2NaO9
Molecular Weight863.55 g/mol
Exact Mass863.31
IUPAC Name—
SMILESCC(C)(C)C(=O)CC(=O)N[C@@H](COC(F)F)c1cccc(OC(F)(F)F)c1.CC(C)(C)C(O)CC(=O)N[C@@H](COC(F)F)c1cccc(OC(F)(F)F)c1.CO.[B].[H-].[Na+]
InChIInChI=1S/C17H22F5NO4.C17H20F5NO4.CH4O.B.Na.H/c2*1-16(2,3)13(24)8-14(25)23-12(9-26-15(18)19)10-5-4-6-11(7-10)27-17(20,21)22;1-2;;;/h4-7,12-13,15,24H,8-9H2,1-3H3,(H,23,25);4-7,12,15H,8-9H2,1-3H3,(H,23,25);2H,1H3;;;/q;;;;+1;-1/t12-,13?;12-;;;;/m00..../s1
InChIKeyIWQGECRRNAGZAD-LDRAKASFSA-N
XLogP4.11
TPSA152.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500863.55
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

N-[2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide
CID 139414492
(3S)-3-hydroxy-N-[(1R)-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-4,4-dimethylpentanamide
CID 139414551
(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
N-[2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide
CID 175213315
(3S)-3-cyclopentyl-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide
CID 155786727
N-[(1R)-2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-[(1S,2S)-2-hydroxy-1-(trifluoromethyl)cyclopropyl]propanamide
CID 177251719
3-(3,3-difluorocyclobutyl)-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide
CID 155786724
3-(3,3-difluorocyclobutyl)-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide;(3R)-3-(3,3-difluorocyclobutyl)-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide;(3S)-3-(3,3-difluorocyclobutyl)-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide
CID 160707426
(3R)-2-[(1R)-2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide
CID 153423673
N-[2-ethoxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-4,4-dimethylpentanamide
CID 155778224
methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 18518052
3,4-dihydroxy-4-[3-(trifluoromethoxy)phenyl]butanoic acid
CID 171878263

Frequently Asked Questions

What is the IUPAC name of CID 157197673?
The IUPAC name of CID 157197673 (CID 157197673) is not available.
What is the SMILES notation for CID 157197673?
The canonical SMILES for CID 157197673 is CC(C)(C)C(=O)CC(=O)N[C@@H](COC(F)F)c1cccc(OC(F)(F)F)c1.CC(C)(C)C(O)CC(=O)N[C@@H](COC(F)F)c1cccc(OC(F)(F)F)c1.CO.[B].[H-].[Na+].
What is the InChIKey of CID 157197673?
The InChIKey is IWQGECRRNAGZAD-LDRAKASFSA-N. The full InChI is InChI=1S/C17H22F5NO4.C17H20F5NO4.CH4O.B.Na.H/c2*1-16(2,3)13(24)8-14(25)23-12(9-26-15(18)19)10-5-4-6-11(7-10)27-17(20,21)22;1-2;;;/h4-7,12-13,15,24H,8-9H2,1-3H3,(H,23,25);4-7,12,15H,8-9H2,1-3H3,(H,23,25);2H,1H3;;;/q;;;;+1;-1/t12-,13?;12-;;;;/m00..../s1.
What are the key properties of CID 157197673?
CID 157197673 has a molecular weight of 863.55 g/mol, XLogP of 4.11, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157197673 is sourced from PubChem (CID 157197673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).