N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxybenzamide

C29H30F3N7O3 — CID 118152446

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxybenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4cc(Nc5cnoc5)ncn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H30F3N7O3/c1-3-38-8-10-39(11-9-38)16-21-6-7-22(13-24(21)29(30,31)32)37-28(40)20-5-4-19(2)25(12-20)42-27-14-26(33-18-34-27)36-23-15-35-41-17-23/h4-7,12-15,17-18H,3,8-11,16H2,1-2H3,(H,37,40)(H,33,34,36)
InChIKeyOEXWEXWGWYKSFB-UHFFFAOYSA-N
MW581.60 g/mol
LogP5.72
Rot. Bonds9

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxybenzamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxybenzamide (PubChem CID 118152446) has the molecular formula C29H30F3N7O3 and a molecular weight of 581.60 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxybenzamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxybenzamide
PubChem CID118152446
Molecular FormulaC29H30F3N7O3
Molecular Weight581.60 g/mol
Exact Mass581.24
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxybenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4cc(Nc5cnoc5)ncn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H30F3N7O3/c1-3-38-8-10-39(11-9-38)16-21-6-7-22(13-24(21)29(30,31)32)37-28(40)20-5-4-19(2)25(12-20)42-27-14-26(33-18-34-27)36-23-15-35-41-17-23/h4-7,12-15,17-18H,3,8-11,16H2,1-2H3,(H,37,40)(H,33,34,36)
InChIKeyOEXWEXWGWYKSFB-UHFFFAOYSA-N
XLogP5.72
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.60
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxybenzamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxybenzamide (CID 118152446) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxybenzamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxybenzamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxybenzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4cc(Nc5cnoc5)ncn4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxybenzamide?
The InChIKey is OEXWEXWGWYKSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7O3/c1-3-38-8-10-39(11-9-38)16-21-6-7-22(13-24(21)29(30,31)32)37-28(40)20-5-4-19(2)25(12-20)42-27-14-26(33-18-34-27)36-23-15-35-41-17-23/h4-7,12-15,17-18H,3,8-11,16H2,1-2H3,(H,37,40)(H,33,34,36).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxybenzamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxybenzamide has a molecular weight of 581.60 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxybenzamide is sourced from PubChem (CID 118152446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).