N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(prop-2-enoylamino)pyrimidin-4-yl]oxybenzamide

C29H31F3N6O3 — CID 91810291

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(prop-2-enoylamino)pyrimidin-4-yl]oxybenzamide
SMILESC=CC(=O)Nc1cc(Oc2cc(C(=O)Nc3ccc(CN4CCN(CC)CC4)c(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C29H31F3N6O3/c1-4-26(39)36-25-16-27(34-18-33-25)41-24-14-20(7-6-19(24)3)28(40)35-22-9-8-21(23(15-22)29(30,31)32)17-38-12-10-37(5-2)11-13-38/h4,6-9,14-16,18H,1,5,10-13,17H2,2-3H3,(H,35,40)(H,33,34,36,39)
InChIKeyQAAYUMBDRYKVMM-UHFFFAOYSA-N
MW568.60 g/mol
LogP5.11
Rot. Bonds9

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(prop-2-enoylamino)pyrimidin-4-yl]oxybenzamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(prop-2-enoylamino)pyrimidin-4-yl]oxybenzamide (PubChem CID 91810291) has the molecular formula C29H31F3N6O3 and a molecular weight of 568.60 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(prop-2-enoylamino)pyrimidin-4-yl]oxybenzamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(prop-2-enoylamino)pyrimidin-4-yl]oxybenzamide
PubChem CID91810291
Molecular FormulaC29H31F3N6O3
Molecular Weight568.60 g/mol
Exact Mass568.24
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(prop-2-enoylamino)pyrimidin-4-yl]oxybenzamide
SMILESC=CC(=O)Nc1cc(Oc2cc(C(=O)Nc3ccc(CN4CCN(CC)CC4)c(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C29H31F3N6O3/c1-4-26(39)36-25-16-27(34-18-33-25)41-24-14-20(7-6-19(24)3)28(40)35-22-9-8-21(23(15-22)29(30,31)32)17-38-12-10-37(5-2)11-13-38/h4,6-9,14-16,18H,1,5,10-13,17H2,2-3H3,(H,35,40)(H,33,34,36,39)
InChIKeyQAAYUMBDRYKVMM-UHFFFAOYSA-N
XLogP5.11
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-(prop-2-enoylamino)pyrimidin-4-yl]oxybenzamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(prop-2-enoylamino)pyrimidin-4-yl]oxybenzamide (CID 91810291) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(prop-2-enoylamino)pyrimidin-4-yl]oxybenzamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(prop-2-enoylamino)pyrimidin-4-yl]oxybenzamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(prop-2-enoylamino)pyrimidin-4-yl]oxybenzamide is C=CC(=O)Nc1cc(Oc2cc(C(=O)Nc3ccc(CN4CCN(CC)CC4)c(C(F)(F)F)c3)ccc2C)ncn1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(prop-2-enoylamino)pyrimidin-4-yl]oxybenzamide?
The InChIKey is QAAYUMBDRYKVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O3/c1-4-26(39)36-25-16-27(34-18-33-25)41-24-14-20(7-6-19(24)3)28(40)35-22-9-8-21(23(15-22)29(30,31)32)17-38-12-10-37(5-2)11-13-38/h4,6-9,14-16,18H,1,5,10-13,17H2,2-3H3,(H,35,40)(H,33,34,36,39).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(prop-2-enoylamino)pyrimidin-4-yl]oxybenzamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(prop-2-enoylamino)pyrimidin-4-yl]oxybenzamide has a molecular weight of 568.60 g/mol, XLogP of 5.11, 9 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-(prop-2-enoylamino)pyrimidin-4-yl]oxybenzamide is sourced from PubChem (CID 91810291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).