4-[[4-(2-cyano-3-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyano-4-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyanophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C80H79F9N18O9 — CID 158752825

IUPAC4-[[4-(2-cyano-3-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyano-4-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyanophenoxy)-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(Oc2ccc(C)cc2C#N)n1.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc(C)c2C#N)n1.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2C#N)n1
InChIInChI=1S/2C27H27F3N6O3.C26H25F3N6O3/c1-16-4-7-22(18(12-16)14-31)39-25-20(27(28,29)30)15-32-26(35-25)34-21-6-5-17(13-23(21)38-3)24(37)33-19-8-10-36(2)11-9-19;1-16-5-4-6-22(19(16)14-31)39-25-20(27(28,29)30)15-32-26(35-25)34-21-8-7-17(13-23(21)38-3)24(37)33-18-9-11-36(2)12-10-18;1-35-11-9-18(10-12-35)32-23(36)16-7-8-20(22(13-16)37-2)33-25-31-15-19(26(27,28)29)24(34-25)38-21-6-4-3-5-17(21)14-30/h4-7,12-13,15,19H,8-11H2,1-3H3,(H,33,37)(H,32,34,35);4-8,13,15,18H,9-12H2,1-3H3,(H,33,37)(H,32,34,35);3-8,13,15,18H,9-12H2,1-2H3,(H,32,36)(H,31,33,34)
InChIKeyINRQVZUTEAOGAV-UHFFFAOYSA-N
MW1607.61 g/mol
LogP14.82
Rot. Bonds21

About 4-[[4-(2-cyano-3-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyano-4-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyanophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-(2-cyano-3-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyano-4-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyanophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 158752825) has the molecular formula C80H79F9N18O9 and a molecular weight of 1607.61 g/mol. Its IUPAC name is 4-[[4-(2-cyano-3-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyano-4-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyanophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-(2-cyano-3-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyano-4-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyanophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID158752825
Molecular FormulaC80H79F9N18O9
Molecular Weight1607.61 g/mol
Exact Mass1606.61
IUPAC Name4-[[4-(2-cyano-3-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyano-4-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyanophenoxy)-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(Oc2ccc(C)cc2C#N)n1.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc(C)c2C#N)n1.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2C#N)n1
InChIInChI=1S/2C27H27F3N6O3.C26H25F3N6O3/c1-16-4-7-22(18(12-16)14-31)39-25-20(27(28,29)30)15-32-26(35-25)34-21-6-5-17(13-23(21)38-3)24(37)33-19-8-10-36(2)11-9-19;1-16-5-4-6-22(19(16)14-31)39-25-20(27(28,29)30)15-32-26(35-25)34-21-8-7-17(13-23(21)38-3)24(37)33-18-9-11-36(2)12-10-18;1-35-11-9-18(10-12-35)32-23(36)16-7-8-20(22(13-16)37-2)33-25-31-15-19(26(27,28)29)24(34-25)38-21-6-4-3-5-17(21)14-30/h4-7,12-13,15,19H,8-11H2,1-3H3,(H,33,37)(H,32,34,35);4-8,13,15,18H,9-12H2,1-3H3,(H,33,37)(H,32,34,35);3-8,13,15,18H,9-12H2,1-2H3,(H,32,36)(H,31,33,34)
InChIKeyINRQVZUTEAOGAV-UHFFFAOYSA-N
XLogP14.82
TPSA337.20 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001607.61
LogP ≤ 514.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze 4-[[4-(2-cyano-3-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyano-4-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyanophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-cyano-3-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyano-4-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyanophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-(2-cyano-3-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyano-4-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyanophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 158752825) is 4-[[4-(2-cyano-3-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyano-4-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyanophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-(2-cyano-3-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyano-4-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyanophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-(2-cyano-3-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyano-4-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyanophenoxy)-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(Oc2ccc(C)cc2C#N)n1.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc(C)c2C#N)n1.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2C#N)n1.
What is the InChIKey of 4-[[4-(2-cyano-3-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyano-4-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyanophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is INRQVZUTEAOGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H27F3N6O3.C26H25F3N6O3/c1-16-4-7-22(18(12-16)14-31)39-25-20(27(28,29)30)15-32-26(35-25)34-21-6-5-17(13-23(21)38-3)24(37)33-19-8-10-36(2)11-9-19;1-16-5-4-6-22(19(16)14-31)39-25-20(27(28,29)30)15-32-26(35-25)34-21-8-7-17(13-23(21)38-3)24(37)33-18-9-11-36(2)12-10-18;1-35-11-9-18(10-12-35)32-23(36)16-7-8-20(22(13-16)37-2)33-25-31-15-19(26(27,28)29)24(34-25)38-21-6-4-3-5-17(21)14-30/h4-7,12-13,15,19H,8-11H2,1-3H3,(H,33,37)(H,32,34,35);4-8,13,15,18H,9-12H2,1-3H3,(H,33,37)(H,32,34,35);3-8,13,15,18H,9-12H2,1-2H3,(H,32,36)(H,31,33,34).
What are the key properties of 4-[[4-(2-cyano-3-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyano-4-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyanophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-(2-cyano-3-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyano-4-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyanophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 1607.61 g/mol, XLogP of 14.82, 21 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-cyano-3-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyano-4-methylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-(2-cyanophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 158752825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).