(2S,3S)-N-(2-amino-3H-benzimidazol-5-yl)-N'-(4-fluorophenyl)-2,3-dihydroxybutanediamide;2,2,2-trifluoroacetic acid

C19H17F4N5O6 — CID 159792659

IUPAC(2S,3S)-N-(2-amino-3H-benzimidazol-5-yl)-N'-(4-fluorophenyl)-2,3-dihydroxybutanediamide;2,2,2-trifluoroacetic acid
SMILESNc1nc2ccc(NC(=O)[C@@H](O)[C@H](O)C(=O)Nc3ccc(F)cc3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16FN5O4.C2HF3O2/c18-8-1-3-9(4-2-8)20-15(26)13(24)14(25)16(27)21-10-5-6-11-12(7-10)23-17(19)22-11;3-2(4,5)1(6)7/h1-7,13-14,24-25H,(H,20,26)(H,21,27)(H3,19,22,23);(H,6,7)/t13-,14-;/m0./s1
InChIKeyWKIKPGKYRHHPHI-IODNYQNNSA-N
MW487.37 g/mol
LogP1.22
Rot. Bonds5

About (2S,3S)-N-(2-amino-3H-benzimidazol-5-yl)-N'-(4-fluorophenyl)-2,3-dihydroxybutanediamide;2,2,2-trifluoroacetic acid

(2S,3S)-N-(2-amino-3H-benzimidazol-5-yl)-N'-(4-fluorophenyl)-2,3-dihydroxybutanediamide;2,2,2-trifluoroacetic acid (PubChem CID 159792659) has the molecular formula C19H17F4N5O6 and a molecular weight of 487.37 g/mol. Its IUPAC name is (2S,3S)-N-(2-amino-3H-benzimidazol-5-yl)-N'-(4-fluorophenyl)-2,3-dihydroxybutanediamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3S)-N-(2-amino-3H-benzimidazol-5-yl)-N'-(4-fluorophenyl)-2,3-dihydroxybutanediamide;2,2,2-trifluoroacetic acid
PubChem CID159792659
Molecular FormulaC19H17F4N5O6
Molecular Weight487.37 g/mol
Exact Mass487.11
IUPAC Name(2S,3S)-N-(2-amino-3H-benzimidazol-5-yl)-N'-(4-fluorophenyl)-2,3-dihydroxybutanediamide;2,2,2-trifluoroacetic acid
SMILESNc1nc2ccc(NC(=O)[C@@H](O)[C@H](O)C(=O)Nc3ccc(F)cc3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16FN5O4.C2HF3O2/c18-8-1-3-9(4-2-8)20-15(26)13(24)14(25)16(27)21-10-5-6-11-12(7-10)23-17(19)22-11;3-2(4,5)1(6)7/h1-7,13-14,24-25H,(H,20,26)(H,21,27)(H3,19,22,23);(H,6,7)/t13-,14-;/m0./s1
InChIKeyWKIKPGKYRHHPHI-IODNYQNNSA-N
XLogP1.22
TPSA190.66 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.37
LogP ≤ 51.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide;2,2,2-trifluoroacetic acid
CID 24798294
N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylbenzamide
CID 66658202
N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide
CID 24798295
N-(2-amino-3H-benzimidazol-5-yl)-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid
CID 69100632
N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]quinoline-2-carboxamide
CID 66658376
2-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxopropyl]benzamide
CID 173118833
N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-5-methyl-1H-indole-2-carboxamide
CID 24797309
(6-methoxynaphthalen-2-yl) N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]carbamate
CID 91448387
2,2-difluoro-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 103515060
N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-pyridin-3-ylbenzamide
CID 66658182
N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-1-(2-methoxyphenyl)-3-oxopropyl]-4-(diethylamino)benzamide
CID 66658636
2-[4-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-1-(diethylamino)-2-hydroxy-3-oxopropyl]-2-(trifluoromethyl)phenyl]benzamide
CID 68932889

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(2-amino-3H-benzimidazol-5-yl)-N'-(4-fluorophenyl)-2,3-dihydroxybutanediamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3S)-N-(2-amino-3H-benzimidazol-5-yl)-N'-(4-fluorophenyl)-2,3-dihydroxybutanediamide;2,2,2-trifluoroacetic acid (CID 159792659) is (2S,3S)-N-(2-amino-3H-benzimidazol-5-yl)-N'-(4-fluorophenyl)-2,3-dihydroxybutanediamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3S)-N-(2-amino-3H-benzimidazol-5-yl)-N'-(4-fluorophenyl)-2,3-dihydroxybutanediamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3S)-N-(2-amino-3H-benzimidazol-5-yl)-N'-(4-fluorophenyl)-2,3-dihydroxybutanediamide;2,2,2-trifluoroacetic acid is Nc1nc2ccc(NC(=O)[C@@H](O)[C@H](O)C(=O)Nc3ccc(F)cc3)cc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3S)-N-(2-amino-3H-benzimidazol-5-yl)-N'-(4-fluorophenyl)-2,3-dihydroxybutanediamide;2,2,2-trifluoroacetic acid?
The InChIKey is WKIKPGKYRHHPHI-IODNYQNNSA-N. The full InChI is InChI=1S/C17H16FN5O4.C2HF3O2/c18-8-1-3-9(4-2-8)20-15(26)13(24)14(25)16(27)21-10-5-6-11-12(7-10)23-17(19)22-11;3-2(4,5)1(6)7/h1-7,13-14,24-25H,(H,20,26)(H,21,27)(H3,19,22,23);(H,6,7)/t13-,14-;/m0./s1.
What are the key properties of (2S,3S)-N-(2-amino-3H-benzimidazol-5-yl)-N'-(4-fluorophenyl)-2,3-dihydroxybutanediamide;2,2,2-trifluoroacetic acid?
(2S,3S)-N-(2-amino-3H-benzimidazol-5-yl)-N'-(4-fluorophenyl)-2,3-dihydroxybutanediamide;2,2,2-trifluoroacetic acid has a molecular weight of 487.37 g/mol, XLogP of 1.22, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(2-amino-3H-benzimidazol-5-yl)-N'-(4-fluorophenyl)-2,3-dihydroxybutanediamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159792659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).