N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxybenzamide

C27H31F3N6O2 — CID 118152442

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxybenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4cc(NC)ncn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H31F3N6O2/c1-4-35-9-11-36(12-10-35)16-20-7-8-21(14-22(20)27(28,29)30)34-26(37)19-6-5-18(2)23(13-19)38-25-15-24(31-3)32-17-33-25/h5-8,13-15,17H,4,9-12,16H2,1-3H3,(H,34,37)(H,31,32,33)
InChIKeyFCNPQYHKUYSELK-UHFFFAOYSA-N
MW528.58 g/mol
LogP5.03
Rot. Bonds8

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxybenzamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxybenzamide (PubChem CID 118152442) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxybenzamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxybenzamide
PubChem CID118152442
Molecular FormulaC27H31F3N6O2
Molecular Weight528.58 g/mol
Exact Mass528.25
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxybenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4cc(NC)ncn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H31F3N6O2/c1-4-35-9-11-36(12-10-35)16-20-7-8-21(14-22(20)27(28,29)30)34-26(37)19-6-5-18(2)23(13-19)38-25-15-24(31-3)32-17-33-25/h5-8,13-15,17H,4,9-12,16H2,1-3H3,(H,34,37)(H,31,32,33)
InChIKeyFCNPQYHKUYSELK-UHFFFAOYSA-N
XLogP5.03
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(methylamino)pyrimidin-4-yl]oxybenzamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxybenzamide (CID 118152442) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxybenzamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxybenzamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxybenzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4cc(NC)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-(methylamino)pyrimidin-4-yl]oxybenzamide?
The InChIKey is FCNPQYHKUYSELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O2/c1-4-35-9-11-36(12-10-35)16-20-7-8-21(14-22(20)27(28,29)30)34-26(37)19-6-5-18(2)23(13-19)38-25-15-24(31-3)32-17-33-25/h5-8,13-15,17H,4,9-12,16H2,1-3H3,(H,34,37)(H,31,32,33).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxybenzamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxybenzamide has a molecular weight of 528.58 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-(methylamino)pyrimidin-4-yl]oxybenzamide is sourced from PubChem (CID 118152442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).