N-[2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)benzamide

C22H18F3N3O2 — CID 22498950

IUPACN-[2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccnc1NCc1ccc2c(c1)CCO2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N3O2/c23-22(24,25)17-4-1-3-16(12-17)21(29)28-18-5-2-9-26-20(18)27-13-14-6-7-19-15(11-14)8-10-30-19/h1-7,9,11-12H,8,10,13H2,(H,26,27)(H,28,29)
InChIKeyPNZGDOTXWOULTP-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.90
Rot. Bonds5

About N-[2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 22498950) has the molecular formula C22H18F3N3O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID22498950
Molecular FormulaC22H18F3N3O2
Molecular Weight413.40 g/mol
Exact Mass413.14
IUPAC NameN-[2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccnc1NCc1ccc2c(c1)CCO2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N3O2/c23-22(24,25)17-4-1-3-16(12-17)21(29)28-18-5-2-9-26-20(18)27-13-14-6-7-19-15(11-14)8-10-30-19/h1-7,9,11-12H,8,10,13H2,(H,26,27)(H,28,29)
InChIKeyPNZGDOTXWOULTP-UHFFFAOYSA-N
XLogP4.90
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Sonidegib
CID 24775005
Sonidegib Phosphate
CID 45138699
(3R)-3-(2,3-dihydro-1-benzofuran-5-yl)-2-pyridin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 11315033
1-(3,5-Dimethyl-4-methoxybenzoyl)-4-[3-[(1-methylethyl)amino]-2-pyridinyl]piperazine
CID 455376
5-(1-methyl-1H-imidazol-4-yl)-2-[(1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl)oxy]benzamide
CID 118189551
3-(2,3-Dihydro-benzofuran-5-yl)-2-pyridin-2-yl-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11280474
3-(2,3-dihydro-1-benzofuran-5-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 11775489
1-(3,5-Dimethyl-4-methoxybenzoyl)-4-(3-ethylamino-2-pyridinyl)piperazine
CID 455375
8-Oxa-14,21,23,28-tetraazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one
CID 139593670
N-[6-(Cyclohexanecarbonyl-amino)-pyridin-3-yl]-3-methoxy-benzamide
CID 1452688
4-Methoxy-N-(5-phenylacetylamino-pyridin-2-yl)-benzamide
CID 1452908
6-(4-methoxybenzylamino)-N-(2-aminophenyl)nicotinamide
CID 9968179

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 22498950) is N-[2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccnc1NCc1ccc2c(c1)CCO2)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PNZGDOTXWOULTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2/c23-22(24,25)17-4-1-3-16(12-17)21(29)28-18-5-2-9-26-20(18)27-13-14-6-7-19-15(11-14)8-10-30-19/h1-7,9,11-12H,8,10,13H2,(H,26,27)(H,28,29).
What are the key properties of N-[2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 413.40 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 22498950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).