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

C26H27F3N6O4 — CID 46208508

IUPAC4-[[4-(3-carbamoylphenoxy)-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(C(N)=O)c2)n1
InChIInChI=1S/C26H27F3N6O4/c1-35-10-8-17(9-11-35)32-23(37)16-6-7-20(21(13-16)38-2)33-25-31-14-19(26(27,28)29)24(34-25)39-18-5-3-4-15(12-18)22(30)36/h3-7,12-14,17H,8-11H2,1-2H3,(H2,30,36)(H,32,37)(H,31,33,34)
InChIKeyGAGZRFHIHVBZHU-UHFFFAOYSA-N
MW544.53 g/mol
LogP3.96
Rot. Bonds8

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

4-[[4-(3-carbamoylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 46208508) has the molecular formula C26H27F3N6O4 and a molecular weight of 544.53 g/mol. Its IUPAC name is 4-[[4-(3-carbamoylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-(3-carbamoylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID46208508
Molecular FormulaC26H27F3N6O4
Molecular Weight544.53 g/mol
Exact Mass544.20
IUPAC Name4-[[4-(3-carbamoylphenoxy)-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(C(N)=O)c2)n1
InChIInChI=1S/C26H27F3N6O4/c1-35-10-8-17(9-11-35)32-23(37)16-6-7-20(21(13-16)38-2)33-25-31-14-19(26(27,28)29)24(34-25)39-18-5-3-4-15(12-18)22(30)36/h3-7,12-14,17H,8-11H2,1-2H3,(H2,30,36)(H,32,37)(H,31,33,34)
InChIKeyGAGZRFHIHVBZHU-UHFFFAOYSA-N
XLogP3.96
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.53
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-carbamoylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-(3-carbamoylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 46208508) is 4-[[4-(3-carbamoylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-(3-carbamoylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-(3-carbamoylphenoxy)-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(C(N)=O)c2)n1.
What is the InChIKey of 4-[[4-(3-carbamoylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is GAGZRFHIHVBZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O4/c1-35-10-8-17(9-11-35)32-23(37)16-6-7-20(21(13-16)38-2)33-25-31-14-19(26(27,28)29)24(34-25)39-18-5-3-4-15(12-18)22(30)36/h3-7,12-14,17H,8-11H2,1-2H3,(H2,30,36)(H,32,37)(H,31,33,34).
What are the key properties of 4-[[4-(3-carbamoylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-(3-carbamoylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 544.53 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-carbamoylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 46208508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).