(2S)-2-[[3-ethyl-4,6-difluoro-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-4-methylpentanamide

C22H23F5N4O2 — CID 101429037

IUPAC(2S)-2-[[3-ethyl-4,6-difluoro-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-4-methylpentanamide
SMILESCCn1c(-c2ccc(OC(F)(F)F)cc2)nc2cc(F)c(N[C@@H](CC(C)C)C(N)=O)c(F)c21
InChIInChI=1S/C22H23F5N4O2/c1-4-31-19-15(30-21(31)12-5-7-13(8-6-12)33-22(25,26)27)10-14(23)18(17(19)24)29-16(20(28)32)9-11(2)3/h5-8,10-11,16,29H,4,9H2,1-3H3,(H2,28,32)/t16-/m0/s1
InChIKeyPFEOOYRRNSLRGN-INIZCTEOSA-N
MW470.44 g/mol
LogP5.21
Rot. Bonds8

About (2S)-2-[[3-ethyl-4,6-difluoro-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-4-methylpentanamide

(2S)-2-[[3-ethyl-4,6-difluoro-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-4-methylpentanamide (PubChem CID 101429037) has the molecular formula C22H23F5N4O2 and a molecular weight of 470.44 g/mol. Its IUPAC name is (2S)-2-[[3-ethyl-4,6-difluoro-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[3-ethyl-4,6-difluoro-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-4-methylpentanamide
PubChem CID101429037
Molecular FormulaC22H23F5N4O2
Molecular Weight470.44 g/mol
Exact Mass470.17
IUPAC Name(2S)-2-[[3-ethyl-4,6-difluoro-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-4-methylpentanamide
SMILESCCn1c(-c2ccc(OC(F)(F)F)cc2)nc2cc(F)c(N[C@@H](CC(C)C)C(N)=O)c(F)c21
InChIInChI=1S/C22H23F5N4O2/c1-4-31-19-15(30-21(31)12-5-7-13(8-6-12)33-22(25,26)27)10-14(23)18(17(19)24)29-16(20(28)32)9-11(2)3/h5-8,10-11,16,29H,4,9H2,1-3H3,(H2,28,32)/t16-/m0/s1
InChIKeyPFEOOYRRNSLRGN-INIZCTEOSA-N
XLogP5.21
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.44
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid
CID 119361872
(2R)-2-[[2-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]butanamide
CID 156637192
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylate
CID 122477403
(2R)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 8971274
1-(4-ethylphenyl)-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388417
methyl 3-amino-6-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylate
CID 133086897
1-hexyl-2-[4-(trifluoromethoxy)phenyl]benzimidazole
CID 134083950
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 78547050
ethyl 5-(4-chlorophenoxy)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazine-6-carboxylate
CID 71228347
[1-methyl-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanol
CID 122424190
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzamide
CID 118508287

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-ethyl-4,6-difluoro-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[3-ethyl-4,6-difluoro-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-4-methylpentanamide (CID 101429037) is (2S)-2-[[3-ethyl-4,6-difluoro-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[3-ethyl-4,6-difluoro-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[3-ethyl-4,6-difluoro-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-4-methylpentanamide is CCn1c(-c2ccc(OC(F)(F)F)cc2)nc2cc(F)c(N[C@@H](CC(C)C)C(N)=O)c(F)c21.
What is the InChIKey of (2S)-2-[[3-ethyl-4,6-difluoro-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-4-methylpentanamide?
The InChIKey is PFEOOYRRNSLRGN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23F5N4O2/c1-4-31-19-15(30-21(31)12-5-7-13(8-6-12)33-22(25,26)27)10-14(23)18(17(19)24)29-16(20(28)32)9-11(2)3/h5-8,10-11,16,29H,4,9H2,1-3H3,(H2,28,32)/t16-/m0/s1.
What are the key properties of (2S)-2-[[3-ethyl-4,6-difluoro-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-4-methylpentanamide?
(2S)-2-[[3-ethyl-4,6-difluoro-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-4-methylpentanamide has a molecular weight of 470.44 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-ethyl-4,6-difluoro-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-4-methylpentanamide is sourced from PubChem (CID 101429037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).