(2R)-2-[(1-ethylbenzimidazol-2-yl)methyl-methylamino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide

C22H24F3N5O2 — CID 95785613

IUPAC(2R)-2-[(1-ethylbenzimidazol-2-yl)methyl-methylamino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESCCn1c(CN(C)[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nc2ccccc21
InChIInChI=1S/C22H24F3N5O2/c1-4-30-17-8-6-5-7-15(17)27-18(30)12-29(3)13(2)22(32)26-11-19(31)28-16-10-9-14(23)20(24)21(16)25/h5-10,13H,4,11-12H2,1-3H3,(H,26,32)(H,28,31)/t13-/m1/s1
InChIKeyMIXVMDJKORPWJB-CYBMUJFWSA-N
MW447.46 g/mol
LogP3.05
Rot. Bonds8

About (2R)-2-[(1-ethylbenzimidazol-2-yl)methyl-methylamino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide

(2R)-2-[(1-ethylbenzimidazol-2-yl)methyl-methylamino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (PubChem CID 95785613) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is (2R)-2-[(1-ethylbenzimidazol-2-yl)methyl-methylamino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(1-ethylbenzimidazol-2-yl)methyl-methylamino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
PubChem CID95785613
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name(2R)-2-[(1-ethylbenzimidazol-2-yl)methyl-methylamino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESCCn1c(CN(C)[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nc2ccccc21
InChIInChI=1S/C22H24F3N5O2/c1-4-30-17-8-6-5-7-15(17)27-18(30)12-29(3)13(2)22(32)26-11-19(31)28-16-10-9-14(23)20(24)21(16)25/h5-10,13H,4,11-12H2,1-3H3,(H,26,32)(H,28,31)/t13-/m1/s1
InChIKeyMIXVMDJKORPWJB-CYBMUJFWSA-N
XLogP3.05
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
CID 9436914
(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 2457916
2-[[2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 26660566
(2R)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]-N-[(2S)-2-phenylbutyl]propanamide
CID 8709944
N-[3-(1-ethylbenzimidazol-2-yl)propyl]-2-methylpropanamide
CID 4754827
(2S)-N-benzyl-2-[methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]propanamide
CID 97064350
(2S)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 41131795
2-[1-(2-fluorophenyl)ethylsulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 49154304
1-(4-ethoxy-2-fluorophenyl)-3-[2-(1-ethylbenzimidazol-2-yl)ethyl]urea
CID 72904571
(2R)-2-amino-N-[2-(1-ethylbenzimidazol-2-yl)ethyl]propanamide
CID 119866308
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 9042589
(2S)-2-[(4-methoxyphenyl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
CID 2574471

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1-ethylbenzimidazol-2-yl)methyl-methylamino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The IUPAC name of (2R)-2-[(1-ethylbenzimidazol-2-yl)methyl-methylamino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (CID 95785613) is (2R)-2-[(1-ethylbenzimidazol-2-yl)methyl-methylamino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.
What is the SMILES notation for (2R)-2-[(1-ethylbenzimidazol-2-yl)methyl-methylamino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The canonical SMILES for (2R)-2-[(1-ethylbenzimidazol-2-yl)methyl-methylamino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is CCn1c(CN(C)[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nc2ccccc21.
What is the InChIKey of (2R)-2-[(1-ethylbenzimidazol-2-yl)methyl-methylamino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The InChIKey is MIXVMDJKORPWJB-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-4-30-17-8-6-5-7-15(17)27-18(30)12-29(3)13(2)22(32)26-11-19(31)28-16-10-9-14(23)20(24)21(16)25/h5-10,13H,4,11-12H2,1-3H3,(H,26,32)(H,28,31)/t13-/m1/s1.
What are the key properties of (2R)-2-[(1-ethylbenzimidazol-2-yl)methyl-methylamino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
(2R)-2-[(1-ethylbenzimidazol-2-yl)methyl-methylamino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide has a molecular weight of 447.46 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1-ethylbenzimidazol-2-yl)methyl-methylamino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is sourced from PubChem (CID 95785613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).