2-[4-(aminomethyl)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C21H25F3N4O — CID 86679363

IUPAC2-[4-(aminomethyl)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCCC1)c1ccc(CN)cc1
InChIInChI=1S/C21H25F3N4O/c1-14(16-6-4-15(12-25)5-7-16)20(29)26-13-17-8-9-18(21(22,23)24)27-19(17)28-10-2-3-11-28/h4-9,14H,2-3,10-13,25H2,1H3,(H,26,29)
InChIKeySTQLBMGSXGBOOE-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.58
Rot. Bonds6

About 2-[4-(aminomethyl)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

2-[4-(aminomethyl)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 86679363) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
PubChem CID86679363
Molecular FormulaC21H25F3N4O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC Name2-[4-(aminomethyl)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCCC1)c1ccc(CN)cc1
InChIInChI=1S/C21H25F3N4O/c1-14(16-6-4-15(12-25)5-7-16)20(29)26-13-17-8-9-18(21(22,23)24)27-19(17)28-10-2-3-11-28/h4-9,14H,2-3,10-13,25H2,1H3,(H,26,29)
InChIKeySTQLBMGSXGBOOE-UHFFFAOYSA-N
XLogP3.58
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89455019
2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89455194
4-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-1,1-dioxo-1,4-thiazinane
CID 174571701
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[6-(trifluoromethyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-pyridinyl]methyl]propanamide
CID 58873411
N-[5-[1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]-2-pyridinyl]benzamide
CID 71238042
2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89454916
1-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(4-methylphenyl)piperazine
CID 174556997
2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 71534546
2-hydroxy-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide
CID 110028330
N-[(6-cyclopropyl-2-piperidin-1-yl-3-pyridinyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 118730333
2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(piperidin-1-ylmethyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 71534803
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-phenylpropanoylamino)piperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89437553

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-[4-(aminomethyl)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 86679363) is 2-[4-(aminomethyl)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-[4-(aminomethyl)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-[4-(aminomethyl)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCCC1)c1ccc(CN)cc1.
What is the InChIKey of 2-[4-(aminomethyl)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is STQLBMGSXGBOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O/c1-14(16-6-4-15(12-25)5-7-16)20(29)26-13-17-8-9-18(21(22,23)24)27-19(17)28-10-2-3-11-28/h4-9,14H,2-3,10-13,25H2,1H3,(H,26,29).
What are the key properties of 2-[4-(aminomethyl)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
2-[4-(aminomethyl)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 406.45 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 86679363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).