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

C27H27F3N6O3 — CID 58525372

IUPAC4-[[4-(1H-indol-4-yloxy)-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(Oc2cccc3[nH]ccc23)n1
InChIInChI=1S/C27H27F3N6O3/c1-36-12-9-17(10-13-36)33-24(37)16-6-7-21(23(14-16)38-2)34-26-32-15-19(27(28,29)30)25(35-26)39-22-5-3-4-20-18(22)8-11-31-20/h3-8,11,14-15,17,31H,9-10,12-13H2,1-2H3,(H,33,37)(H,32,34,35)
InChIKeyHYFWNJPNCXTNLN-UHFFFAOYSA-N
MW540.55 g/mol
LogP5.35
Rot. Bonds7

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

4-[[4-(1H-indol-4-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58525372) has the molecular formula C27H27F3N6O3 and a molecular weight of 540.55 g/mol. Its IUPAC name is 4-[[4-(1H-indol-4-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-(1H-indol-4-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID58525372
Molecular FormulaC27H27F3N6O3
Molecular Weight540.55 g/mol
Exact Mass540.21
IUPAC Name4-[[4-(1H-indol-4-yloxy)-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(Oc2cccc3[nH]ccc23)n1
InChIInChI=1S/C27H27F3N6O3/c1-36-12-9-17(10-13-36)33-24(37)16-6-7-21(23(14-16)38-2)34-26-32-15-19(27(28,29)30)25(35-26)39-22-5-3-4-20-18(22)8-11-31-20/h3-8,11,14-15,17,31H,9-10,12-13H2,1-2H3,(H,33,37)(H,32,34,35)
InChIKeyHYFWNJPNCXTNLN-UHFFFAOYSA-N
XLogP5.35
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.55
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1H-indol-4-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-(1H-indol-4-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 58525372) is 4-[[4-(1H-indol-4-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-(1H-indol-4-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-(1H-indol-4-yloxy)-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(Oc2cccc3[nH]ccc23)n1.
What is the InChIKey of 4-[[4-(1H-indol-4-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is HYFWNJPNCXTNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O3/c1-36-12-9-17(10-13-36)33-24(37)16-6-7-21(23(14-16)38-2)34-26-32-15-19(27(28,29)30)25(35-26)39-22-5-3-4-20-18(22)8-11-31-20/h3-8,11,14-15,17,31H,9-10,12-13H2,1-2H3,(H,33,37)(H,32,34,35).
What are the key properties of 4-[[4-(1H-indol-4-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-(1H-indol-4-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 540.55 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1H-indol-4-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58525372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).