N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid

C28H29F6N5O5 — CID 46902906

IUPACN-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4ccno4)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28F3N5O3.C2HF3O2/c1-3-33-10-12-34(13-11-33)16-19-6-7-20(15-21(19)26(27,28)29)31-24(35)18-5-4-17(2)22(14-18)32-25(36)23-8-9-30-37-23;3-2(4,5)1(6)7/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,31,35)(H,32,36);(H,6,7)
InChIKeyUXSXTVTUPXTYOI-UHFFFAOYSA-N
MW629.56 g/mol
LogP5.28
Rot. Bonds7

About N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 46902906) has the molecular formula C28H29F6N5O5 and a molecular weight of 629.56 g/mol. Its IUPAC name is N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID46902906
Molecular FormulaC28H29F6N5O5
Molecular Weight629.56 g/mol
Exact Mass629.21
IUPAC NameN-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4ccno4)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28F3N5O3.C2HF3O2/c1-3-33-10-12-34(13-11-33)16-19-6-7-20(15-21(19)26(27,28)29)31-24(35)18-5-4-17(2)22(14-18)32-25(36)23-8-9-30-37-23;3-2(4,5)1(6)7/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,31,35)(H,32,36);(H,6,7)
InChIKeyUXSXTVTUPXTYOI-UHFFFAOYSA-N
XLogP5.28
TPSA128.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.56
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4'-{[(Cyclopropylmethyl)amino]carbonyl}-6-methyl-1,1'-biphenyl-3-yl)isoxazole-5-carboxamide
CID 44578461
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
5-Isoxazoyl-Cha-Ile-4-aminophenyl-(4-[aminomethyl]piperidin-1-yl)ethan-2-one
CID 49788380
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
CID 49788440
N-[2-methyl-5-[oxo-[3-(1-oxoprop-2-enylamino)-5-(trifluoromethyl)anilino]methyl]phenyl]-5-isoxazolecarboxamide
CID 73265214
N-[2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide
CID 90010773
5-Isoxazoyl-Cha-Ile-(4-aminophenyl)-(4-[aminomethyl]piperidin-1-yl)methanone
CID 49788379
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-(naphthalen-1-ylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 49788507
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-[4-(2-methylphenyl)piperazin-1-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 49788572
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(2-phenylanilino)pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 49788573

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 46902906) is N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4ccno4)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UXSXTVTUPXTYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O3.C2HF3O2/c1-3-33-10-12-34(13-11-33)16-19-6-7-20(15-21(19)26(27,28)29)31-24(35)18-5-4-17(2)22(14-18)32-25(36)23-8-9-30-37-23;3-2(4,5)1(6)7/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,31,35)(H,32,36);(H,6,7).
What are the key properties of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 629.56 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46902906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).