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

C26H34F3N5O3 — CID 58525374

IUPAC4-[[4-(cyclohexylmethoxy)-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(OCC2CCCCC2)n1
InChIInChI=1S/C26H34F3N5O3/c1-34-12-10-19(11-13-34)31-23(35)18-8-9-21(22(14-18)36-2)32-25-30-15-20(26(27,28)29)24(33-25)37-16-17-6-4-3-5-7-17/h8-9,14-15,17,19H,3-7,10-13,16H2,1-2H3,(H,31,35)(H,30,32,33)
InChIKeyCJDXKHSSBTYOGQ-UHFFFAOYSA-N
MW521.58 g/mol
LogP5.03
Rot. Bonds8

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

4-[[4-(cyclohexylmethoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58525374) has the molecular formula C26H34F3N5O3 and a molecular weight of 521.58 g/mol. Its IUPAC name is 4-[[4-(cyclohexylmethoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-(cyclohexylmethoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID58525374
Molecular FormulaC26H34F3N5O3
Molecular Weight521.58 g/mol
Exact Mass521.26
IUPAC Name4-[[4-(cyclohexylmethoxy)-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(OCC2CCCCC2)n1
InChIInChI=1S/C26H34F3N5O3/c1-34-12-10-19(11-13-34)31-23(35)18-8-9-21(22(14-18)36-2)32-25-30-15-20(26(27,28)29)24(33-25)37-16-17-6-4-3-5-7-17/h8-9,14-15,17,19H,3-7,10-13,16H2,1-2H3,(H,31,35)(H,30,32,33)
InChIKeyCJDXKHSSBTYOGQ-UHFFFAOYSA-N
XLogP5.03
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclohexylmethoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-(cyclohexylmethoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 58525374) is 4-[[4-(cyclohexylmethoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-(cyclohexylmethoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-(cyclohexylmethoxy)-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(OCC2CCCCC2)n1.
What is the InChIKey of 4-[[4-(cyclohexylmethoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is CJDXKHSSBTYOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N5O3/c1-34-12-10-19(11-13-34)31-23(35)18-8-9-21(22(14-18)36-2)32-25-30-15-20(26(27,28)29)24(33-25)37-16-17-6-4-3-5-7-17/h8-9,14-15,17,19H,3-7,10-13,16H2,1-2H3,(H,31,35)(H,30,32,33).
What are the key properties of 4-[[4-(cyclohexylmethoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-(cyclohexylmethoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 521.58 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyclohexylmethoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58525374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).