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

C26H28F3N5O4 — CID 16745795

IUPACN-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4ccno4)cc(OC)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H28F3N5O4/c1-3-33-8-10-34(11-9-33)16-17-4-5-19(15-22(17)26(27,28)29)31-24(35)18-12-20(14-21(13-18)37-2)32-25(36)23-6-7-30-38-23/h4-7,12-15H,3,8-11,16H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyYUNDNQXDNXDASQ-UHFFFAOYSA-N
MW531.54 g/mol
LogP4.34
Rot. Bonds8

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

N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide (PubChem CID 16745795) has the molecular formula C26H28F3N5O4 and a molecular weight of 531.54 g/mol. Its IUPAC name is N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide
PubChem CID16745795
Molecular FormulaC26H28F3N5O4
Molecular Weight531.54 g/mol
Exact Mass531.21
IUPAC NameN-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4ccno4)cc(OC)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H28F3N5O4/c1-3-33-8-10-34(11-9-33)16-17-4-5-19(15-22(17)26(27,28)29)31-24(35)18-12-20(14-21(13-18)37-2)32-25(36)23-6-7-30-38-23/h4-7,12-15H,3,8-11,16H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyYUNDNQXDNXDASQ-UHFFFAOYSA-N
XLogP4.34
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide (CID 16745795) is N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4ccno4)cc(OC)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide?
The InChIKey is YUNDNQXDNXDASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O4/c1-3-33-8-10-34(11-9-33)16-17-4-5-19(15-22(17)26(27,28)29)31-24(35)18-12-20(14-21(13-18)37-2)32-25(36)23-6-7-30-38-23/h4-7,12-15H,3,8-11,16H2,1-2H3,(H,31,35)(H,32,36).
What are the key properties of N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide?
N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide has a molecular weight of 531.54 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 16745795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).