CID 88958750

C28H27BClF2N3O5 — CID 88958750

IUPAC—
SMILES[B]c1ccc(NC(=O)c2cc(NC(=O)c3cc(CNC(=O)C(C)(C)OC)ccc3Cl)ccc2OCC(F)F)cc1
InChIInChI=1S/C28H27BClF2N3O5/c1-28(2,39-3)27(38)33-14-16-4-10-22(30)20(12-16)25(36)35-19-9-11-23(40-15-24(31)32)21(13-19)26(37)34-18-7-5-17(29)6-8-18/h4-13,24H,14-15H2,1-3H3,(H,33,38)(H,34,37)(H,35,36)
InChIKeyKLIWSWSMSBYBQN-UHFFFAOYSA-N
MW569.80 g/mol
LogP4.32
Rot. Bonds11

About CID 88958750

CID 88958750 (PubChem CID 88958750) has the molecular formula C28H27BClF2N3O5 and a molecular weight of 569.80 g/mol.

Molecular Properties

Compound NameCID 88958750
PubChem CID88958750
Molecular FormulaC28H27BClF2N3O5
Molecular Weight569.80 g/mol
Exact Mass569.17
IUPAC Name—
SMILES[B]c1ccc(NC(=O)c2cc(NC(=O)c3cc(CNC(=O)C(C)(C)OC)ccc3Cl)ccc2OCC(F)F)cc1
InChIInChI=1S/C28H27BClF2N3O5/c1-28(2,39-3)27(38)33-14-16-4-10-22(30)20(12-16)25(36)35-19-9-11-23(40-15-24(31)32)21(13-19)26(37)34-18-7-5-17(29)6-8-18/h4-13,24H,14-15H2,1-3H3,(H,33,38)(H,34,37)(H,35,36)
InChIKeyKLIWSWSMSBYBQN-UHFFFAOYSA-N
XLogP4.32
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.80
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 88958699
CID 88958699
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
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
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-[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-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-methylbenzamide
CID 52920324

Frequently Asked Questions

What is the IUPAC name of CID 88958750?
The IUPAC name of CID 88958750 (CID 88958750) is not available.
What is the SMILES notation for CID 88958750?
The canonical SMILES for CID 88958750 is [B]c1ccc(NC(=O)c2cc(NC(=O)c3cc(CNC(=O)C(C)(C)OC)ccc3Cl)ccc2OCC(F)F)cc1.
What is the InChIKey of CID 88958750?
The InChIKey is KLIWSWSMSBYBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BClF2N3O5/c1-28(2,39-3)27(38)33-14-16-4-10-22(30)20(12-16)25(36)35-19-9-11-23(40-15-24(31)32)21(13-19)26(37)34-18-7-5-17(29)6-8-18/h4-13,24H,14-15H2,1-3H3,(H,33,38)(H,34,37)(H,35,36).
What are the key properties of CID 88958750?
CID 88958750 has a molecular weight of 569.80 g/mol, XLogP of 4.32, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88958750 is sourced from PubChem (CID 88958750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).