2-ethoxy-N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C30H42F3N7O3 — CID 66730466

IUPAC2-ethoxy-N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCCOc1cc(Nc2ncc(C(F)(F)F)c(NC3CCCC3C(=O)NC(C)C)n2)ccc1C(=O)N(C)C1CCN(C)CC1
InChIInChI=1S/C30H42F3N7O3/c1-6-43-25-16-19(10-11-22(25)28(42)40(5)20-12-14-39(4)15-13-20)36-29-34-17-23(30(31,32)33)26(38-29)37-24-9-7-8-21(24)27(41)35-18(2)3/h10-11,16-18,20-21,24H,6-9,12-15H2,1-5H3,(H,35,41)(H2,34,36,37,38)
InChIKeyAJRLMAOPXHRGKY-UHFFFAOYSA-N
MW605.71 g/mol
LogP4.91
Rot. Bonds10

About 2-ethoxy-N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

2-ethoxy-N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 66730466) has the molecular formula C30H42F3N7O3 and a molecular weight of 605.71 g/mol. Its IUPAC name is 2-ethoxy-N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID66730466
Molecular FormulaC30H42F3N7O3
Molecular Weight605.71 g/mol
Exact Mass605.33
IUPAC Name2-ethoxy-N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCCOc1cc(Nc2ncc(C(F)(F)F)c(NC3CCCC3C(=O)NC(C)C)n2)ccc1C(=O)N(C)C1CCN(C)CC1
InChIInChI=1S/C30H42F3N7O3/c1-6-43-25-16-19(10-11-22(25)28(42)40(5)20-12-14-39(4)15-13-20)36-29-34-17-23(30(31,32)33)26(38-29)37-24-9-7-8-21(24)27(41)35-18(2)3/h10-11,16-18,20-21,24H,6-9,12-15H2,1-5H3,(H,35,41)(H2,34,36,37,38)
InChIKeyAJRLMAOPXHRGKY-UHFFFAOYSA-N
XLogP4.91
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.71
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 2-ethoxy-N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 66730466) is 2-ethoxy-N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 2-ethoxy-N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 2-ethoxy-N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CCOc1cc(Nc2ncc(C(F)(F)F)c(NC3CCCC3C(=O)NC(C)C)n2)ccc1C(=O)N(C)C1CCN(C)CC1.
What is the InChIKey of 2-ethoxy-N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is AJRLMAOPXHRGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F3N7O3/c1-6-43-25-16-19(10-11-22(25)28(42)40(5)20-12-14-39(4)15-13-20)36-29-34-17-23(30(31,32)33)26(38-29)37-24-9-7-8-21(24)27(41)35-18(2)3/h10-11,16-18,20-21,24H,6-9,12-15H2,1-5H3,(H,35,41)(H2,34,36,37,38).
What are the key properties of 2-ethoxy-N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
2-ethoxy-N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 605.71 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 66730466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).