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

C26H35F3N6O3 — CID 58525362

IUPAC3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(1-methylpiperidin-2-yl)methoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(OCC2CCCCN2C)n1
InChIInChI=1S/C26H35F3N6O3/c1-34-12-9-18(10-13-34)31-23(36)17-7-8-21(22(14-17)37-3)32-25-30-15-20(26(27,28)29)24(33-25)38-16-19-6-4-5-11-35(19)2/h7-8,14-15,18-19H,4-6,9-13,16H2,1-3H3,(H,31,36)(H,30,32,33)
InChIKeyZCKUZYXKPTWCGK-UHFFFAOYSA-N
MW536.60 g/mol
LogP3.93
Rot. Bonds8

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

3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(1-methylpiperidin-2-yl)methoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58525362) has the molecular formula C26H35F3N6O3 and a molecular weight of 536.60 g/mol. Its IUPAC name is 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(1-methylpiperidin-2-yl)methoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(1-methylpiperidin-2-yl)methoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58525362
Molecular FormulaC26H35F3N6O3
Molecular Weight536.60 g/mol
Exact Mass536.27
IUPAC Name3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(1-methylpiperidin-2-yl)methoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(OCC2CCCCN2C)n1
InChIInChI=1S/C26H35F3N6O3/c1-34-12-9-18(10-13-34)31-23(36)17-7-8-21(22(14-17)37-3)32-25-30-15-20(26(27,28)29)24(33-25)38-16-19-6-4-5-11-35(19)2/h7-8,14-15,18-19H,4-6,9-13,16H2,1-3H3,(H,31,36)(H,30,32,33)
InChIKeyZCKUZYXKPTWCGK-UHFFFAOYSA-N
XLogP3.93
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.60
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(1-methylpiperidin-2-yl)methoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(1-methylpiperidin-2-yl)methoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58525362) is 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(1-methylpiperidin-2-yl)methoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(1-methylpiperidin-2-yl)methoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(1-methylpiperidin-2-yl)methoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(OCC2CCCCN2C)n1.
What is the InChIKey of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(1-methylpiperidin-2-yl)methoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is ZCKUZYXKPTWCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N6O3/c1-34-12-9-18(10-13-34)31-23(36)17-7-8-21(22(14-17)37-3)32-25-30-15-20(26(27,28)29)24(33-25)38-16-19-6-4-5-11-35(19)2/h7-8,14-15,18-19H,4-6,9-13,16H2,1-3H3,(H,31,36)(H,30,32,33).
What are the key properties of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(1-methylpiperidin-2-yl)methoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(1-methylpiperidin-2-yl)methoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 536.60 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(1-methylpiperidin-2-yl)methoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58525362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).