2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]benzamide

C23H29F2N3O2 — CID 121416808

IUPAC2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]benzamide
SMILESCCN(CCN(C)c1cccc(C(C)(C)O)n1)C(=O)c1ccccc1C1CC1(F)F
InChIInChI=1S/C23H29F2N3O2/c1-5-28(14-13-27(4)20-12-8-11-19(26-20)22(2,3)30)21(29)17-10-7-6-9-16(17)18-15-23(18,24)25/h6-12,18,30H,5,13-15H2,1-4H3
InChIKeyBHHGYLYAIGDHDQ-UHFFFAOYSA-N
MW417.50 g/mol
LogP4.03
Rot. Bonds8

About 2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]benzamide

2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]benzamide (PubChem CID 121416808) has the molecular formula C23H29F2N3O2 and a molecular weight of 417.50 g/mol. Its IUPAC name is 2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]benzamide.

Molecular Properties

Compound Name2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]benzamide
PubChem CID121416808
Molecular FormulaC23H29F2N3O2
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Name2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]benzamide
SMILESCCN(CCN(C)c1cccc(C(C)(C)O)n1)C(=O)c1ccccc1C1CC1(F)F
InChIInChI=1S/C23H29F2N3O2/c1-5-28(14-13-27(4)20-12-8-11-19(26-20)22(2,3)30)21(29)17-10-7-6-9-16(17)18-15-23(18,24)25/h6-12,18,30H,5,13-15H2,1-4H3
InChIKeyBHHGYLYAIGDHDQ-UHFFFAOYSA-N
XLogP4.03
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]benzamide with MolForge

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Related Compounds

6-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylpyridine-2-carboxylic acid
CID 117614487
6-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methylpyridine-2-carboxylic acid
CID 122181977
US10239838, Example 31
CID 121413959
US10239838, Example 18
CID 121413976
US10239838, Example 23
CID 121413995
N-ethyl-N-(2-((6-(2-hydroxypropan-2-yl)pyridin-2-yl)(methyl)amino)ethyl)-2-(trifluoromethoxy)benzamide
CID 121416851
2-(2,2-difluoroethyl)-N-ethyl-N-(2-((4-(2-hydroxypropan-2-yl)pyrimidin-2-yl)(methyl)amino)ethyl) benzamide
CID 121416863
2-(2,2-difluorocyclopropyl)-N-ethyl-N-(2-((4-(2-hydroxypropan-2-yl)pyrimidin-2-yl)(methyl)amino)ethyl) benzamide
CID 121416877
N-ethyl-N-(2-((4-(2-hydroxypropan-2-yl)pyrimidin-2-yl)(methyl)amino)ethyl)-2-(2,2,2-trifluoroethyl)benzamide
CID 121427076
N-ethyl-N-(2-((6-(2-hydroxypropan-2-yl)pyridin-2-yl)(methyl)amino)ethyl)-2-(2,2,2-trifluoroethyl)nicotinamide
CID 121416935
US10239838, Example 15
CID 121413906
US10239838, Example 16
CID 121413972

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]benzamide?
The IUPAC name of 2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]benzamide (CID 121416808) is 2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]benzamide.
What is the SMILES notation for 2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]benzamide?
The canonical SMILES for 2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]benzamide is CCN(CCN(C)c1cccc(C(C)(C)O)n1)C(=O)c1ccccc1C1CC1(F)F.
What is the InChIKey of 2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]benzamide?
The InChIKey is BHHGYLYAIGDHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N3O2/c1-5-28(14-13-27(4)20-12-8-11-19(26-20)22(2,3)30)21(29)17-10-7-6-9-16(17)18-15-23(18,24)25/h6-12,18,30H,5,13-15H2,1-4H3.
What are the key properties of 2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]benzamide?
2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]benzamide has a molecular weight of 417.50 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluorocyclopropyl)-N-ethyl-N-[2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-methylamino]ethyl]benzamide is sourced from PubChem (CID 121416808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).