N-(2-hydroxyethyl)-2-methoxy-3-[[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]benzamide

C23H22F3N3O3 — CID 164735186

IUPACN-(2-hydroxyethyl)-2-methoxy-3-[[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]benzamide
SMILESCOc1c(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)cccc1C(=O)NCCO
InChIInChI=1S/C23H22F3N3O3/c1-32-21-18(22(31)28-10-11-30)6-3-7-19(21)29-20-14-16(8-9-27-20)12-15-4-2-5-17(13-15)23(24,25)26/h2-9,13-14,30H,10-12H2,1H3,(H,27,29)(H,28,31)
InChIKeyJBCXXUVFXLIXHW-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.17
Rot. Bonds8

About N-(2-hydroxyethyl)-2-methoxy-3-[[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]benzamide

N-(2-hydroxyethyl)-2-methoxy-3-[[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]benzamide (PubChem CID 164735186) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-2-methoxy-3-[[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]benzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-2-methoxy-3-[[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]benzamide
PubChem CID164735186
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC NameN-(2-hydroxyethyl)-2-methoxy-3-[[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]benzamide
SMILESCOc1c(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)cccc1C(=O)NCCO
InChIInChI=1S/C23H22F3N3O3/c1-32-21-18(22(31)28-10-11-30)6-3-7-19(21)29-20-14-16(8-9-27-20)12-15-4-2-5-17(13-15)23(24,25)26/h2-9,13-14,30H,10-12H2,1H3,(H,27,29)(H,28,31)
InChIKeyJBCXXUVFXLIXHW-UHFFFAOYSA-N
XLogP4.17
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-2-methoxy-3-[[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]benzamide?
The IUPAC name of N-(2-hydroxyethyl)-2-methoxy-3-[[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]benzamide (CID 164735186) is N-(2-hydroxyethyl)-2-methoxy-3-[[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]benzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-2-methoxy-3-[[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]benzamide?
The canonical SMILES for N-(2-hydroxyethyl)-2-methoxy-3-[[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]benzamide is COc1c(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)cccc1C(=O)NCCO.
What is the InChIKey of N-(2-hydroxyethyl)-2-methoxy-3-[[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]benzamide?
The InChIKey is JBCXXUVFXLIXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-32-21-18(22(31)28-10-11-30)6-3-7-19(21)29-20-14-16(8-9-27-20)12-15-4-2-5-17(13-15)23(24,25)26/h2-9,13-14,30H,10-12H2,1H3,(H,27,29)(H,28,31).
What are the key properties of N-(2-hydroxyethyl)-2-methoxy-3-[[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]benzamide?
N-(2-hydroxyethyl)-2-methoxy-3-[[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]benzamide has a molecular weight of 445.44 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-2-methoxy-3-[[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]benzamide is sourced from PubChem (CID 164735186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).