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

C33H47F3N6O3 — CID 91520638

IUPAC4-[[4-[3-[2-[acetyl(methyl)amino]cyclohexyl]-2-methylbutyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-3-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCCN(C)C2)ccc1Nc1ncc(C(F)(F)F)c(CC(C)C(C)C2CCCCC2N(C)C(C)=O)n1
InChIInChI=1S/C33H47F3N6O3/c1-20(21(2)25-11-7-8-12-29(25)42(5)22(3)43)16-28-26(33(34,35)36)18-37-32(40-28)39-27-14-13-23(17-30(27)45-6)31(44)38-24-10-9-15-41(4)19-24/h13-14,17-18,20-21,24-25,29H,7-12,15-16,19H2,1-6H3,(H,38,44)(H,37,39,40)
InChIKeyHJSULTMPQMZHKO-UHFFFAOYSA-N
MW632.77 g/mol
LogP5.92
Rot. Bonds10

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

4-[[4-[3-[2-[acetyl(methyl)amino]cyclohexyl]-2-methylbutyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-3-yl)benzamide (PubChem CID 91520638) has the molecular formula C33H47F3N6O3 and a molecular weight of 632.77 g/mol. Its IUPAC name is 4-[[4-[3-[2-[acetyl(methyl)amino]cyclohexyl]-2-methylbutyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-3-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[3-[2-[acetyl(methyl)amino]cyclohexyl]-2-methylbutyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-3-yl)benzamide
PubChem CID91520638
Molecular FormulaC33H47F3N6O3
Molecular Weight632.77 g/mol
Exact Mass632.37
IUPAC Name4-[[4-[3-[2-[acetyl(methyl)amino]cyclohexyl]-2-methylbutyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-3-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCCN(C)C2)ccc1Nc1ncc(C(F)(F)F)c(CC(C)C(C)C2CCCCC2N(C)C(C)=O)n1
InChIInChI=1S/C33H47F3N6O3/c1-20(21(2)25-11-7-8-12-29(25)42(5)22(3)43)16-28-26(33(34,35)36)18-37-32(40-28)39-27-14-13-23(17-30(27)45-6)31(44)38-24-10-9-15-41(4)19-24/h13-14,17-18,20-21,24-25,29H,7-12,15-16,19H2,1-6H3,(H,38,44)(H,37,39,40)
InChIKeyHJSULTMPQMZHKO-UHFFFAOYSA-N
XLogP5.92
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.77
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[2-[acetyl(methyl)amino]cyclohexyl]-2-methylbutyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-3-yl)benzamide?
The IUPAC name of 4-[[4-[3-[2-[acetyl(methyl)amino]cyclohexyl]-2-methylbutyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-3-yl)benzamide (CID 91520638) is 4-[[4-[3-[2-[acetyl(methyl)amino]cyclohexyl]-2-methylbutyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-3-yl)benzamide.
What is the SMILES notation for 4-[[4-[3-[2-[acetyl(methyl)amino]cyclohexyl]-2-methylbutyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-3-yl)benzamide?
The canonical SMILES for 4-[[4-[3-[2-[acetyl(methyl)amino]cyclohexyl]-2-methylbutyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-3-yl)benzamide is COc1cc(C(=O)NC2CCCN(C)C2)ccc1Nc1ncc(C(F)(F)F)c(CC(C)C(C)C2CCCCC2N(C)C(C)=O)n1.
What is the InChIKey of 4-[[4-[3-[2-[acetyl(methyl)amino]cyclohexyl]-2-methylbutyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-3-yl)benzamide?
The InChIKey is HJSULTMPQMZHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47F3N6O3/c1-20(21(2)25-11-7-8-12-29(25)42(5)22(3)43)16-28-26(33(34,35)36)18-37-32(40-28)39-27-14-13-23(17-30(27)45-6)31(44)38-24-10-9-15-41(4)19-24/h13-14,17-18,20-21,24-25,29H,7-12,15-16,19H2,1-6H3,(H,38,44)(H,37,39,40).
What are the key properties of 4-[[4-[3-[2-[acetyl(methyl)amino]cyclohexyl]-2-methylbutyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-3-yl)benzamide?
4-[[4-[3-[2-[acetyl(methyl)amino]cyclohexyl]-2-methylbutyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-3-yl)benzamide has a molecular weight of 632.77 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[2-[acetyl(methyl)amino]cyclohexyl]-2-methylbutyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-3-yl)benzamide is sourced from PubChem (CID 91520638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).