4-[[4-[3-(2-amino-2-oxoethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C27H29F3N6O4 — CID 46208506

IUPAC4-[[4-[3-(2-amino-2-oxoethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc(CC(N)=O)c2)n1
InChIInChI=1S/C27H29F3N6O4/c1-36-10-8-18(9-11-36)33-24(38)17-6-7-21(22(14-17)39-2)34-26-32-15-20(27(28,29)30)25(35-26)40-19-5-3-4-16(12-19)13-23(31)37/h3-7,12,14-15,18H,8-11,13H2,1-2H3,(H2,31,37)(H,33,38)(H,32,34,35)
InChIKeyDKMATSARCHXUAS-UHFFFAOYSA-N
MW558.56 g/mol
LogP3.89
Rot. Bonds9

About 4-[[4-[3-(2-amino-2-oxoethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-[3-(2-amino-2-oxoethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 46208506) has the molecular formula C27H29F3N6O4 and a molecular weight of 558.56 g/mol. Its IUPAC name is 4-[[4-[3-(2-amino-2-oxoethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[3-(2-amino-2-oxoethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID46208506
Molecular FormulaC27H29F3N6O4
Molecular Weight558.56 g/mol
Exact Mass558.22
IUPAC Name4-[[4-[3-(2-amino-2-oxoethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc(CC(N)=O)c2)n1
InChIInChI=1S/C27H29F3N6O4/c1-36-10-8-18(9-11-36)33-24(38)17-6-7-21(22(14-17)39-2)34-26-32-15-20(27(28,29)30)25(35-26)40-19-5-3-4-16(12-19)13-23(31)37/h3-7,12,14-15,18H,8-11,13H2,1-2H3,(H2,31,37)(H,33,38)(H,32,34,35)
InChIKeyDKMATSARCHXUAS-UHFFFAOYSA-N
XLogP3.89
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.56
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(2-amino-2-oxoethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-[3-(2-amino-2-oxoethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 46208506) is 4-[[4-[3-(2-amino-2-oxoethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-[3-(2-amino-2-oxoethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-[3-(2-amino-2-oxoethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc(CC(N)=O)c2)n1.
What is the InChIKey of 4-[[4-[3-(2-amino-2-oxoethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is DKMATSARCHXUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O4/c1-36-10-8-18(9-11-36)33-24(38)17-6-7-21(22(14-17)39-2)34-26-32-15-20(27(28,29)30)25(35-26)40-19-5-3-4-16(12-19)13-23(31)37/h3-7,12,14-15,18H,8-11,13H2,1-2H3,(H2,31,37)(H,33,38)(H,32,34,35).
What are the key properties of 4-[[4-[3-(2-amino-2-oxoethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[3-(2-amino-2-oxoethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 558.56 g/mol, XLogP of 3.89, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(2-amino-2-oxoethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 46208506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).