(3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine;2,2,2-trifluoroacetic acid

C23H24F3N5O2 — CID 158879807

IUPAC(3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[C-]#[N+]c1ccc(Cn2c(N3CC[C@@H](C)[C@H](N)C3)nc3ccccc32)cc1
InChIInChI=1S/C21H23N5.C2HF3O2/c1-15-11-12-25(14-18(15)22)21-24-19-5-3-4-6-20(19)26(21)13-16-7-9-17(23-2)10-8-16;3-2(4,5)1(6)7/h3-10,15,18H,11-14,22H2,1H3;(H,6,7)/t15-,18-;/m1./s1
InChIKeyVTVQGYXADOZPFV-KQKCUOLZSA-N
MW459.47 g/mol
LogP4.44
Rot. Bonds3

About (3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine;2,2,2-trifluoroacetic acid

(3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 158879807) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is (3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID158879807
Molecular FormulaC23H24F3N5O2
Molecular Weight459.47 g/mol
Exact Mass459.19
IUPAC Name(3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[C-]#[N+]c1ccc(Cn2c(N3CC[C@@H](C)[C@H](N)C3)nc3ccccc32)cc1
InChIInChI=1S/C21H23N5.C2HF3O2/c1-15-11-12-25(14-18(15)22)21-24-19-5-3-4-6-20(19)26(21)13-16-7-9-17(23-2)10-8-16;3-2(4,5)1(6)7/h3-10,15,18H,11-14,22H2,1H3;(H,6,7)/t15-,18-;/m1./s1
InChIKeyVTVQGYXADOZPFV-KQKCUOLZSA-N
XLogP4.44
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine
CID 155619559
(3S)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619552
(3R,4R)-4-fluoro-1-[5-isocyano-1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619739
(3R,4R)-4-fluoro-1-[3-[(4-isocyanophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]piperidin-3-amine
CID 155619690
5-[[2-(3-aminopiperidin-1-yl)benzimidazol-1-yl]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 155143074
1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-ol
CID 71648335
1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 90040854
tert-butyl (2R)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate
CID 97177035
(3S)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-ol
CID 97114323
(3R,4S)-4-fluoro-1-[1-[(1S)-1-(4-isocyanophenyl)ethyl]benzimidazol-2-yl]piperidin-3-amine;hydrochloride
CID 161366373
(3S)-1-[1-[(6-isocyano-3-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619598
tert-butyl N-[(3S)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate
CID 97174156

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine;2,2,2-trifluoroacetic acid (CID 158879807) is (3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[C-]#[N+]c1ccc(Cn2c(N3CC[C@@H](C)[C@H](N)C3)nc3ccccc32)cc1.
What is the InChIKey of (3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is VTVQGYXADOZPFV-KQKCUOLZSA-N. The full InChI is InChI=1S/C21H23N5.C2HF3O2/c1-15-11-12-25(14-18(15)22)21-24-19-5-3-4-6-20(19)26(21)13-16-7-9-17(23-2)10-8-16;3-2(4,5)1(6)7/h3-10,15,18H,11-14,22H2,1H3;(H,6,7)/t15-,18-;/m1./s1.
What are the key properties of (3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine;2,2,2-trifluoroacetic acid?
(3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 459.47 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158879807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).