(3R,4S)-4-fluoro-1-[1-[(1S)-1-(4-isocyanophenyl)ethyl]benzimidazol-2-yl]piperidin-3-amine;hydrochloride

C21H23ClFN5 — CID 161366373

IUPAC(3R,4S)-4-fluoro-1-[1-[(1S)-1-(4-isocyanophenyl)ethyl]benzimidazol-2-yl]piperidin-3-amine;hydrochloride
SMILESCl.[C-]#[N+]c1ccc([C@H](C)n2c(N3CC[C@H](F)[C@H](N)C3)nc3ccccc32)cc1
InChIInChI=1S/C21H22FN5.ClH/c1-14(15-7-9-16(24-2)10-8-15)27-20-6-4-3-5-19(20)25-21(27)26-12-11-17(22)18(23)13-26;/h3-10,14,17-18H,11-13,23H2,1H3;1H/t14-,17-,18+;/m0./s1
InChIKeyZXOIGAKCTSUTMH-QSCFYETBSA-N
MW399.90 g/mol
LogP4.49
Rot. Bonds3

About (3R,4S)-4-fluoro-1-[1-[(1S)-1-(4-isocyanophenyl)ethyl]benzimidazol-2-yl]piperidin-3-amine;hydrochloride

(3R,4S)-4-fluoro-1-[1-[(1S)-1-(4-isocyanophenyl)ethyl]benzimidazol-2-yl]piperidin-3-amine;hydrochloride (PubChem CID 161366373) has the molecular formula C21H23ClFN5 and a molecular weight of 399.90 g/mol. Its IUPAC name is (3R,4S)-4-fluoro-1-[1-[(1S)-1-(4-isocyanophenyl)ethyl]benzimidazol-2-yl]piperidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-fluoro-1-[1-[(1S)-1-(4-isocyanophenyl)ethyl]benzimidazol-2-yl]piperidin-3-amine;hydrochloride
PubChem CID161366373
Molecular FormulaC21H23ClFN5
Molecular Weight399.90 g/mol
Exact Mass399.16
IUPAC Name(3R,4S)-4-fluoro-1-[1-[(1S)-1-(4-isocyanophenyl)ethyl]benzimidazol-2-yl]piperidin-3-amine;hydrochloride
SMILESCl.[C-]#[N+]c1ccc([C@H](C)n2c(N3CC[C@H](F)[C@H](N)C3)nc3ccccc32)cc1
InChIInChI=1S/C21H22FN5.ClH/c1-14(15-7-9-16(24-2)10-8-15)27-20-6-4-3-5-19(20)25-21(27)26-12-11-17(22)18(23)13-26;/h3-10,14,17-18H,11-13,23H2,1H3;1H/t14-,17-,18+;/m0./s1
InChIKeyZXOIGAKCTSUTMH-QSCFYETBSA-N
XLogP4.49
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-fluoro-1-[1-[(1S)-1-(4-isocyanophenyl)ethyl]benzimidazol-2-yl]piperidin-3-amine;hydrochloride?
The IUPAC name of (3R,4S)-4-fluoro-1-[1-[(1S)-1-(4-isocyanophenyl)ethyl]benzimidazol-2-yl]piperidin-3-amine;hydrochloride (CID 161366373) is (3R,4S)-4-fluoro-1-[1-[(1S)-1-(4-isocyanophenyl)ethyl]benzimidazol-2-yl]piperidin-3-amine;hydrochloride.
What is the SMILES notation for (3R,4S)-4-fluoro-1-[1-[(1S)-1-(4-isocyanophenyl)ethyl]benzimidazol-2-yl]piperidin-3-amine;hydrochloride?
The canonical SMILES for (3R,4S)-4-fluoro-1-[1-[(1S)-1-(4-isocyanophenyl)ethyl]benzimidazol-2-yl]piperidin-3-amine;hydrochloride is Cl.[C-]#[N+]c1ccc([C@H](C)n2c(N3CC[C@H](F)[C@H](N)C3)nc3ccccc32)cc1.
What is the InChIKey of (3R,4S)-4-fluoro-1-[1-[(1S)-1-(4-isocyanophenyl)ethyl]benzimidazol-2-yl]piperidin-3-amine;hydrochloride?
The InChIKey is ZXOIGAKCTSUTMH-QSCFYETBSA-N. The full InChI is InChI=1S/C21H22FN5.ClH/c1-14(15-7-9-16(24-2)10-8-15)27-20-6-4-3-5-19(20)25-21(27)26-12-11-17(22)18(23)13-26;/h3-10,14,17-18H,11-13,23H2,1H3;1H/t14-,17-,18+;/m0./s1.
What are the key properties of (3R,4S)-4-fluoro-1-[1-[(1S)-1-(4-isocyanophenyl)ethyl]benzimidazol-2-yl]piperidin-3-amine;hydrochloride?
(3R,4S)-4-fluoro-1-[1-[(1S)-1-(4-isocyanophenyl)ethyl]benzimidazol-2-yl]piperidin-3-amine;hydrochloride has a molecular weight of 399.90 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-fluoro-1-[1-[(1S)-1-(4-isocyanophenyl)ethyl]benzimidazol-2-yl]piperidin-3-amine;hydrochloride is sourced from PubChem (CID 161366373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).