N-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide

C22H17F3N4O4 — CID 73265214

IUPACN-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide
SMILESC=CC(=O)Nc1cc(NC(=O)c2ccc(C)c(NC(=O)c3ccno3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N4O4/c1-3-19(30)27-15-9-14(22(23,24)25)10-16(11-15)28-20(31)13-5-4-12(2)17(8-13)29-21(32)18-6-7-26-33-18/h3-11H,1H2,2H3,(H,27,30)(H,28,31)(H,29,32)
InChIKeyUASQUKUDXJFTCO-UHFFFAOYSA-N
MW458.40 g/mol
LogP4.63
Rot. Bonds6

About N-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide

N-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide (PubChem CID 73265214) has the molecular formula C22H17F3N4O4 and a molecular weight of 458.40 g/mol. Its IUPAC name is N-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide
PubChem CID73265214
Molecular FormulaC22H17F3N4O4
Molecular Weight458.40 g/mol
Exact Mass458.12
IUPAC NameN-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide
SMILESC=CC(=O)Nc1cc(NC(=O)c2ccc(C)c(NC(=O)c3ccno3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N4O4/c1-3-19(30)27-15-9-14(22(23,24)25)10-16(11-15)28-20(31)13-5-4-12(2)17(8-13)29-21(32)18-6-7-26-33-18/h3-11H,1H2,2H3,(H,27,30)(H,28,31)(H,29,32)
InChIKeyUASQUKUDXJFTCO-UHFFFAOYSA-N
XLogP4.63
TPSA113.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

T56-LIMKi
CID 9438169
N-(2-methylphenyl)-1,2-oxazole-5-carboxamide
CID 7996638
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CID 70692177
N-(4'-{[(Cyclopropylmethyl)amino]carbonyl}-6-methyl-1,1'-biphenyl-3-yl)isoxazole-5-carboxamide
CID 44578461
5-methyl-N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-4-carboxamide
CID 122189918
N-[5-[[4-[(4-ethylpiperazino)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methyl-phenyl]isoxazole-5-carboxamide
CID 16745811
N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoxazole-5-carboxamide
CID 16745822
N-(5-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenylcarbamoyl)-2-methylphenyl)isoxazole-5-carboxamide 2,2,2-trifluoroacetate
CID 46902906
N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1,2-oxazole-5-carboxamide
CID 129626030
Isoxazole-5-carboxylic acid (cyclopentylcarbamoyl-phenyl-methyl)-phenyl-amide
CID 3210624
N-(2-methyl-5-(3-(trifluoromethyl)phenylcarbamoyl)phenyl)isoxazole-5-carboxamide 2,2,2-trifluoroacetate
CID 46902897
5-isoxazoyl-Cha-Ile-(3-aminophenyl)-(4-[aminomethyl]piperidin-1-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide (CID 73265214) is N-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide is C=CC(=O)Nc1cc(NC(=O)c2ccc(C)c(NC(=O)c3ccno3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide?
The InChIKey is UASQUKUDXJFTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O4/c1-3-19(30)27-15-9-14(22(23,24)25)10-16(11-15)28-20(31)13-5-4-12(2)17(8-13)29-21(32)18-6-7-26-33-18/h3-11H,1H2,2H3,(H,27,30)(H,28,31)(H,29,32).
What are the key properties of N-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide?
N-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide has a molecular weight of 458.40 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 73265214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).