CID 88958699

C28H28BClF2N4O4 — CID 88958699

IUPAC—
SMILES[B]c1ccc(NC(=O)c2cc(NC(=O)c3cc(CNC(=O)C(C)(C)NC)ccc3Cl)ccc2OCC(F)F)cc1
InChIInChI=1S/C28H28BClF2N4O4/c1-28(2,33-3)27(39)34-14-16-4-10-22(30)20(12-16)25(37)36-19-9-11-23(40-15-24(31)32)21(13-19)26(38)35-18-7-5-17(29)6-8-18/h4-13,24,33H,14-15H2,1-3H3,(H,34,39)(H,35,38)(H,36,37)
InChIKeyCRFAGSATJBLTCR-UHFFFAOYSA-N
MW568.82 g/mol
LogP3.90
Rot. Bonds11

About CID 88958699

CID 88958699 (PubChem CID 88958699) has the molecular formula C28H28BClF2N4O4 and a molecular weight of 568.82 g/mol.

Molecular Properties

Compound NameCID 88958699
PubChem CID88958699
Molecular FormulaC28H28BClF2N4O4
Molecular Weight568.82 g/mol
Exact Mass568.19
IUPAC Name—
SMILES[B]c1ccc(NC(=O)c2cc(NC(=O)c3cc(CNC(=O)C(C)(C)NC)ccc3Cl)ccc2OCC(F)F)cc1
InChIInChI=1S/C28H28BClF2N4O4/c1-28(2,33-3)27(39)34-14-16-4-10-22(30)20(12-16)25(37)36-19-9-11-23(40-15-24(31)32)21(13-19)26(38)35-18-7-5-17(29)6-8-18/h4-13,24,33H,14-15H2,1-3H3,(H,34,39)(H,35,38)(H,36,37)
InChIKeyCRFAGSATJBLTCR-UHFFFAOYSA-N
XLogP3.90
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.82
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 88958750
CID 88958750
5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)benzoic acid
CID 86658668
2-chloro-N-[3-(cyclohexylcarbamoyl)-4-(2,2-difluoroethoxy)phenyl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 88958695
2-chloro-N-[4-(2,2-difluoroethoxy)-3-[(4-methylphenyl)carbamoyl]phenyl]-5-[[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]methyl]benzamide
CID 88958667
2-chloro-N-[4-(2,2-difluoroethoxy)-3-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide
CID 88896828
N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
CID 52918855
2-chloro-N-[3-[(6-chloro-1-benzothiophen-2-yl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide
CID 123385527
N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)pyridine-3-carboxamide
CID 86658672
2-chloro-N-[4-(2,2-difluoroethoxy)-3-(oxan-3-ylmethylcarbamoyl)phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide
CID 88896909
N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2-methyloxolane-2-carboxamide
CID 52919349
5-[2-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-oxoethyl]-N-(3,4-dichlorophenyl)-2-(2,2-difluoroethoxy)benzamide
CID 58483269
N-[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]-2-chloro-6-fluoro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide
CID 52919966

Frequently Asked Questions

What is the IUPAC name of CID 88958699?
The IUPAC name of CID 88958699 (CID 88958699) is not available.
What is the SMILES notation for CID 88958699?
The canonical SMILES for CID 88958699 is [B]c1ccc(NC(=O)c2cc(NC(=O)c3cc(CNC(=O)C(C)(C)NC)ccc3Cl)ccc2OCC(F)F)cc1.
What is the InChIKey of CID 88958699?
The InChIKey is CRFAGSATJBLTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BClF2N4O4/c1-28(2,33-3)27(39)34-14-16-4-10-22(30)20(12-16)25(37)36-19-9-11-23(40-15-24(31)32)21(13-19)26(38)35-18-7-5-17(29)6-8-18/h4-13,24,33H,14-15H2,1-3H3,(H,34,39)(H,35,38)(H,36,37).
What are the key properties of CID 88958699?
CID 88958699 has a molecular weight of 568.82 g/mol, XLogP of 3.90, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88958699 is sourced from PubChem (CID 88958699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).