2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide

C22H28F2N4O2 — CID 121416877

IUPAC2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide
SMILESCCN(CCN(C)c1nccc(C(C)(C)O)n1)C(=O)c1ccccc1C1CC1(F)F
InChIInChI=1S/C22H28F2N4O2/c1-5-28(13-12-27(4)20-25-11-10-18(26-20)21(2,3)30)19(29)16-9-7-6-8-15(16)17-14-22(17,23)24/h6-11,17,30H,5,12-14H2,1-4H3
InChIKeyZIZSDKRUEPCQET-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.43
Rot. Bonds8

About 2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide

2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide (PubChem CID 121416877) has the molecular formula C22H28F2N4O2 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide.

Molecular Properties

Compound Name2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide
PubChem CID121416877
Molecular FormulaC22H28F2N4O2
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Name2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide
SMILESCCN(CCN(C)c1nccc(C(C)(C)O)n1)C(=O)c1ccccc1C1CC1(F)F
InChIInChI=1S/C22H28F2N4O2/c1-5-28(13-12-27(4)20-25-11-10-18(26-20)21(2,3)30)19(29)16-9-7-6-8-15(16)17-14-22(17,23)24/h6-11,17,30H,5,12-14H2,1-4H3
InChIKeyZIZSDKRUEPCQET-UHFFFAOYSA-N
XLogP3.43
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide?
The IUPAC name of 2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide (CID 121416877) is 2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide.
What is the SMILES notation for 2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide?
The canonical SMILES for 2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide is CCN(CCN(C)c1nccc(C(C)(C)O)n1)C(=O)c1ccccc1C1CC1(F)F.
What is the InChIKey of 2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide?
The InChIKey is ZIZSDKRUEPCQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O2/c1-5-28(13-12-27(4)20-25-11-10-18(26-20)21(2,3)30)19(29)16-9-7-6-8-15(16)17-14-22(17,23)24/h6-11,17,30H,5,12-14H2,1-4H3.
What are the key properties of 2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide?
2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide has a molecular weight of 418.49 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide is sourced from PubChem (CID 121416877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).