[1-[4-[[3-[(2-chloropyridine-3-carbonyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-2,2,2-trifluoro-1-phenylethyl] methanesulfonate

C30H25ClF3N3O5S — CID 87295034

IUPAC[1-[4-[[3-[(2-chloropyridine-3-carbonyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-2,2,2-trifluoro-1-phenylethyl] methanesulfonate
SMILESCc1cc(C(OS(C)(=O)=O)(c2ccccc2)C(F)(F)F)cc(C)c1NC(=O)c1cccc(NC(=O)c2cccnc2Cl)c1
InChIInChI=1S/C30H25ClF3N3O5S/c1-18-15-22(29(30(32,33)34,42-43(3,40)41)21-10-5-4-6-11-21)16-19(2)25(18)37-27(38)20-9-7-12-23(17-20)36-28(39)24-13-8-14-35-26(24)31/h4-17H,1-3H3,(H,36,39)(H,37,38)
InChIKeyZWZGSZFFYBXDRM-UHFFFAOYSA-N
MW632.06 g/mol
LogP6.64
Rot. Bonds8

About [1-[4-[[3-[(2-chloropyridine-3-carbonyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-2,2,2-trifluoro-1-phenylethyl] methanesulfonate

[1-[4-[[3-[(2-chloropyridine-3-carbonyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-2,2,2-trifluoro-1-phenylethyl] methanesulfonate (PubChem CID 87295034) has the molecular formula C30H25ClF3N3O5S and a molecular weight of 632.06 g/mol. Its IUPAC name is [1-[4-[[3-[(2-chloropyridine-3-carbonyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-2,2,2-trifluoro-1-phenylethyl] methanesulfonate.

Molecular Properties

Compound Name[1-[4-[[3-[(2-chloropyridine-3-carbonyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-2,2,2-trifluoro-1-phenylethyl] methanesulfonate
PubChem CID87295034
Molecular FormulaC30H25ClF3N3O5S
Molecular Weight632.06 g/mol
Exact Mass631.12
IUPAC Name[1-[4-[[3-[(2-chloropyridine-3-carbonyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-2,2,2-trifluoro-1-phenylethyl] methanesulfonate
SMILESCc1cc(C(OS(C)(=O)=O)(c2ccccc2)C(F)(F)F)cc(C)c1NC(=O)c1cccc(NC(=O)c2cccnc2Cl)c1
InChIInChI=1S/C30H25ClF3N3O5S/c1-18-15-22(29(30(32,33)34,42-43(3,40)41)21-10-5-4-6-11-21)16-19(2)25(18)37-27(38)20-9-7-12-23(17-20)36-28(39)24-13-8-14-35-26(24)31/h4-17H,1-3H3,(H,36,39)(H,37,38)
InChIKeyZWZGSZFFYBXDRM-UHFFFAOYSA-N
XLogP6.64
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.06
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[3-[[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 87298684
[1,1,1,3,3,3-hexafluoro-2-[4-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]propan-2-yl] methanesulfonate
CID 87361726
2-fluoro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 58399658
2-chloro-N-[3-[[2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methylphenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 86656554
2-chloro-N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 87289175
[2-[4-[[3-[(2,6-difluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methanesulfonate
CID 87361800
N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-chloropyridine-3-carboxamide
CID 87288929
2-[3-[[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamoyl]-2-methylphenyl]propanoic acid
CID 123916812
N-[3-[[2,6-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]carbamoyl]phenyl]-2-methylbenzamide
CID 59202070
2-chloro-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 3609395
3-[(3-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 42641226
3-benzamido-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide
CID 86656563

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[3-[(2-chloropyridine-3-carbonyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-2,2,2-trifluoro-1-phenylethyl] methanesulfonate?
The IUPAC name of [1-[4-[[3-[(2-chloropyridine-3-carbonyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-2,2,2-trifluoro-1-phenylethyl] methanesulfonate (CID 87295034) is [1-[4-[[3-[(2-chloropyridine-3-carbonyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-2,2,2-trifluoro-1-phenylethyl] methanesulfonate.
What is the SMILES notation for [1-[4-[[3-[(2-chloropyridine-3-carbonyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-2,2,2-trifluoro-1-phenylethyl] methanesulfonate?
The canonical SMILES for [1-[4-[[3-[(2-chloropyridine-3-carbonyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-2,2,2-trifluoro-1-phenylethyl] methanesulfonate is Cc1cc(C(OS(C)(=O)=O)(c2ccccc2)C(F)(F)F)cc(C)c1NC(=O)c1cccc(NC(=O)c2cccnc2Cl)c1.
What is the InChIKey of [1-[4-[[3-[(2-chloropyridine-3-carbonyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-2,2,2-trifluoro-1-phenylethyl] methanesulfonate?
The InChIKey is ZWZGSZFFYBXDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF3N3O5S/c1-18-15-22(29(30(32,33)34,42-43(3,40)41)21-10-5-4-6-11-21)16-19(2)25(18)37-27(38)20-9-7-12-23(17-20)36-28(39)24-13-8-14-35-26(24)31/h4-17H,1-3H3,(H,36,39)(H,37,38).
What are the key properties of [1-[4-[[3-[(2-chloropyridine-3-carbonyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-2,2,2-trifluoro-1-phenylethyl] methanesulfonate?
[1-[4-[[3-[(2-chloropyridine-3-carbonyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-2,2,2-trifluoro-1-phenylethyl] methanesulfonate has a molecular weight of 632.06 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[3-[(2-chloropyridine-3-carbonyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-2,2,2-trifluoro-1-phenylethyl] methanesulfonate is sourced from PubChem (CID 87295034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).