3-[5-[[3-(1,1-difluoroethyl)-5-(4-methylpiperazin-1-yl)benzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide

C30H37F2N5O3 — CID 148970635

IUPAC3-[5-[[3-(1,1-difluoroethyl)-5-(4-methylpiperazin-1-yl)benzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(N3CCN(C)CC3)cc(C(C)(F)F)c2)cc1-c1cc(C(=O)NCC(C)(C)C)on1
InChIInChI=1S/C30H37F2N5O3/c1-19-7-8-22(16-24(19)25-17-26(40-35-25)28(39)33-18-29(2,3)4)34-27(38)20-13-21(30(5,31)32)15-23(14-20)37-11-9-36(6)10-12-37/h7-8,13-17H,9-12,18H2,1-6H3,(H,33,39)(H,34,38)
InChIKeyPTUIQYUYUDLNKX-UHFFFAOYSA-N
MW553.65 g/mol
LogP5.54
Rot. Bonds7

About 3-[5-[[3-(1,1-difluoroethyl)-5-(4-methylpiperazin-1-yl)benzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide

3-[5-[[3-(1,1-difluoroethyl)-5-(4-methylpiperazin-1-yl)benzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide (PubChem CID 148970635) has the molecular formula C30H37F2N5O3 and a molecular weight of 553.65 g/mol. Its IUPAC name is 3-[5-[[3-(1,1-difluoroethyl)-5-(4-methylpiperazin-1-yl)benzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[5-[[3-(1,1-difluoroethyl)-5-(4-methylpiperazin-1-yl)benzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide
PubChem CID148970635
Molecular FormulaC30H37F2N5O3
Molecular Weight553.65 g/mol
Exact Mass553.29
IUPAC Name3-[5-[[3-(1,1-difluoroethyl)-5-(4-methylpiperazin-1-yl)benzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(N3CCN(C)CC3)cc(C(C)(F)F)c2)cc1-c1cc(C(=O)NCC(C)(C)C)on1
InChIInChI=1S/C30H37F2N5O3/c1-19-7-8-22(16-24(19)25-17-26(40-35-25)28(39)33-18-29(2,3)4)34-27(38)20-13-21(30(5,31)32)15-23(14-20)37-11-9-36(6)10-12-37/h7-8,13-17H,9-12,18H2,1-6H3,(H,33,39)(H,34,38)
InChIKeyPTUIQYUYUDLNKX-UHFFFAOYSA-N
XLogP5.54
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.65
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,2-dimethylpropyl)-3-[5-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide
CID 69032599
N-(2,2-dimethylpropyl)-3-[5-[(3-fluoro-5-thiomorpholin-4-ylbenzoyl)amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide
CID 69088428
3-[5-[[3-(2,6-dimethylmorpholin-4-yl)-5-fluorobenzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide
CID 69035045
N-(2,2-dimethylpropyl)-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-5-carboxamide
CID 69031645
methyl 3-tert-butyl-5-[[3-[5-(2,2-dimethylpropylcarbamoyl)-1,2-oxazol-3-yl]-4-methylphenyl]carbamoyl]benzoate
CID 69032612
N-(2,2-dimethylpropyl)-3-[5-[[3-(2-methoxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide
CID 69033528
N-[3-(5-acetyl-1,2-oxazol-3-yl)-4-methylphenyl]-3-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 143497683
N-[3-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
CID 159557536
3-[5-[(3-cyano-5-pyrrolidin-1-ylbenzoyl)amino]-2-methylphenyl]-N-cyclohexyl-1,2-oxazole-5-carboxamide
CID 25062531
3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-[(1-methylpiperidin-4-yl)methyl]-1,2-oxazole-5-carboxamide
CID 69034244
3-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide
CID 90408857
4-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
CID 150257198

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(1,1-difluoroethyl)-5-(4-methylpiperazin-1-yl)benzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[5-[[3-(1,1-difluoroethyl)-5-(4-methylpiperazin-1-yl)benzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide (CID 148970635) is 3-[5-[[3-(1,1-difluoroethyl)-5-(4-methylpiperazin-1-yl)benzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[5-[[3-(1,1-difluoroethyl)-5-(4-methylpiperazin-1-yl)benzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[5-[[3-(1,1-difluoroethyl)-5-(4-methylpiperazin-1-yl)benzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide is Cc1ccc(NC(=O)c2cc(N3CCN(C)CC3)cc(C(C)(F)F)c2)cc1-c1cc(C(=O)NCC(C)(C)C)on1.
What is the InChIKey of 3-[5-[[3-(1,1-difluoroethyl)-5-(4-methylpiperazin-1-yl)benzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide?
The InChIKey is PTUIQYUYUDLNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N5O3/c1-19-7-8-22(16-24(19)25-17-26(40-35-25)28(39)33-18-29(2,3)4)34-27(38)20-13-21(30(5,31)32)15-23(14-20)37-11-9-36(6)10-12-37/h7-8,13-17H,9-12,18H2,1-6H3,(H,33,39)(H,34,38).
What are the key properties of 3-[5-[[3-(1,1-difluoroethyl)-5-(4-methylpiperazin-1-yl)benzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide?
3-[5-[[3-(1,1-difluoroethyl)-5-(4-methylpiperazin-1-yl)benzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide has a molecular weight of 553.65 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-(1,1-difluoroethyl)-5-(4-methylpiperazin-1-yl)benzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 148970635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).