5-[(3S)-3-aminopiperidine-1-carbonyl]-3-methyl-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid

C16H19F3N4O4 — CID 155955456

IUPAC5-[(3S)-3-aminopiperidine-1-carbonyl]-3-methyl-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)[nH]c2ccc(C(=O)N3CCC[C@H](N)C3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N4O2.C2HF3O2/c1-17-12-7-9(4-5-11(12)16-14(17)20)13(19)18-6-2-3-10(15)8-18;3-2(4,5)1(6)7/h4-5,7,10H,2-3,6,8,15H2,1H3,(H,16,20);(H,6,7)/t10-;/m0./s1
InChIKeyZNWRREKGWCXFGE-PPHPATTJSA-N
MW388.35 g/mol
LogP1.06
Rot. Bonds1

About 5-[(3S)-3-aminopiperidine-1-carbonyl]-3-methyl-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid

5-[(3S)-3-aminopiperidine-1-carbonyl]-3-methyl-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155955456) has the molecular formula C16H19F3N4O4 and a molecular weight of 388.35 g/mol. Its IUPAC name is 5-[(3S)-3-aminopiperidine-1-carbonyl]-3-methyl-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(3S)-3-aminopiperidine-1-carbonyl]-3-methyl-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid
PubChem CID155955456
Molecular FormulaC16H19F3N4O4
Molecular Weight388.35 g/mol
Exact Mass388.14
IUPAC Name5-[(3S)-3-aminopiperidine-1-carbonyl]-3-methyl-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)[nH]c2ccc(C(=O)N3CCC[C@H](N)C3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N4O2.C2HF3O2/c1-17-12-7-9(4-5-11(12)16-14(17)20)13(19)18-6-2-3-10(15)8-18;3-2(4,5)1(6)7/h4-5,7,10H,2-3,6,8,15H2,1H3,(H,16,20);(H,6,7)/t10-;/m0./s1
InChIKeyZNWRREKGWCXFGE-PPHPATTJSA-N
XLogP1.06
TPSA121.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[(3S)-3-aminopiperidine-1-carbonyl]-3-methyl-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-methyl-5-(2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl)-1H-benzimidazol-2-one
CID 138035808
(3-aminopiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone
CID 61297571
(3-aminopiperidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride
CID 119381443
(3-aminopiperidin-1-yl)-(4-tert-butylphenyl)methanone;hydrochloride
CID 75526663
(3-aminopiperidin-1-yl)-(1-methylbenzimidazol-5-yl)methanone
CID 83733082
(3-aminopiperidin-1-yl)-(2,3-dihydro-1H-inden-5-yl)methanone
CID 61298118
3-methyl-6-[3-(N-methylanilino)pyrrolidine-1-carbonyl]-1H-benzimidazol-2-one
CID 136554107
(3-aminopiperidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
CID 119380259
(3-aminopiperidin-1-yl)-(3H-benzimidazol-5-yl)methanone
CID 61296468
6-[(3S)-3-ethylpiperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 34467098
(3-aminopiperidin-1-yl)-(2-methyl-4-pyridinyl)methanone
CID 106752260
[(3R)-3-aminopiperidin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 102983493

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-aminopiperidine-1-carbonyl]-3-methyl-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(3S)-3-aminopiperidine-1-carbonyl]-3-methyl-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid (CID 155955456) is 5-[(3S)-3-aminopiperidine-1-carbonyl]-3-methyl-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(3S)-3-aminopiperidine-1-carbonyl]-3-methyl-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(3S)-3-aminopiperidine-1-carbonyl]-3-methyl-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid is Cn1c(=O)[nH]c2ccc(C(=O)N3CCC[C@H](N)C3)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(3S)-3-aminopiperidine-1-carbonyl]-3-methyl-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZNWRREKGWCXFGE-PPHPATTJSA-N. The full InChI is InChI=1S/C14H18N4O2.C2HF3O2/c1-17-12-7-9(4-5-11(12)16-14(17)20)13(19)18-6-2-3-10(15)8-18;3-2(4,5)1(6)7/h4-5,7,10H,2-3,6,8,15H2,1H3,(H,16,20);(H,6,7)/t10-;/m0./s1.
What are the key properties of 5-[(3S)-3-aminopiperidine-1-carbonyl]-3-methyl-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid?
5-[(3S)-3-aminopiperidine-1-carbonyl]-3-methyl-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 388.35 g/mol, XLogP of 1.06, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-aminopiperidine-1-carbonyl]-3-methyl-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155955456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).