4-[[[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide

C20H21F4N3O2 — CID 34635086

IUPAC4-[[[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESC[C@H](C(=O)Nc1ccccc1F)N(C)Cc1ccc(C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C20H21F4N3O2/c1-13(18(28)26-17-6-4-3-5-16(17)21)27(2)11-14-7-9-15(10-8-14)19(29)25-12-20(22,23)24/h3-10,13H,11-12H2,1-2H3,(H,25,29)(H,26,28)/t13-/m1/s1
InChIKeyIIPHBJNWTGGAQV-CYBMUJFWSA-N
MW411.40 g/mol
LogP3.58
Rot. Bonds7

About 4-[[[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide

4-[[[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 34635086) has the molecular formula C20H21F4N3O2 and a molecular weight of 411.40 g/mol. Its IUPAC name is 4-[[[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[[[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID34635086
Molecular FormulaC20H21F4N3O2
Molecular Weight411.40 g/mol
Exact Mass411.16
IUPAC Name4-[[[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESC[C@H](C(=O)Nc1ccccc1F)N(C)Cc1ccc(C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C20H21F4N3O2/c1-13(18(28)26-17-6-4-3-5-16(17)21)27(2)11-14-7-9-15(10-8-14)19(29)25-12-20(22,23)24/h3-10,13H,11-12H2,1-2H3,(H,25,29)(H,26,28)/t13-/m1/s1
InChIKeyIIPHBJNWTGGAQV-CYBMUJFWSA-N
XLogP3.58
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-bromophenyl)methyl-methylamino]-N-(2-fluorophenyl)propanamide
CID 8009004
N-(2-fluorophenyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
CID 46801756
4-[[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 34635942
(2R)-N-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 8517819
(2S)-N-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 8517815
(2R)-N-(2-fluorophenyl)-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propanamide
CID 51932634
N-(2-fluorophenyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]propanamide
CID 111750362
4-[[[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 34640796
(2S)-2-[benzyl(methyl)amino]-N-(2,6-difluorophenyl)propanamide
CID 9274676
2-[methyl(naphthalen-2-ylmethyl)amino]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 24681595
2-[(3-fluorophenyl)methyl-methylamino]-N-(2,2,2-trifluoroethyl)propanamide
CID 78787801
(2R)-2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(2-fluorophenyl)propanamide
CID 27072122

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[[[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 34635086) is 4-[[[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[[[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[[[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide is C[C@H](C(=O)Nc1ccccc1F)N(C)Cc1ccc(C(=O)NCC(F)(F)F)cc1.
What is the InChIKey of 4-[[[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is IIPHBJNWTGGAQV-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21F4N3O2/c1-13(18(28)26-17-6-4-3-5-16(17)21)27(2)11-14-7-9-15(10-8-14)19(29)25-12-20(22,23)24/h3-10,13H,11-12H2,1-2H3,(H,25,29)(H,26,28)/t13-/m1/s1.
What are the key properties of 4-[[[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
4-[[[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 411.40 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 34635086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).