(3R,4R)-4-fluoro-1-[5-isocyano-1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine

C21H19FN6 — CID 155619739

IUPAC(3R,4R)-4-fluoro-1-[5-isocyano-1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
SMILES[C-]#[N+]c1ccc(Cn2c(N3CC[C@@H](F)[C@H](N)C3)nc3cc([N+]#[C-])ccc32)cc1
InChIInChI=1S/C21H19FN6/c1-24-15-5-3-14(4-6-15)12-28-20-8-7-16(25-2)11-19(20)26-21(28)27-10-9-17(22)18(23)13-27/h3-8,11,17-18H,9-10,12-13,23H2/t17-,18-/m1/s1
InChIKeyJSSVKGUQAWJUDV-QZTJIDSGSA-N
MW374.42 g/mol
LogP4.06
Rot. Bonds3

About (3R,4R)-4-fluoro-1-[5-isocyano-1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine

(3R,4R)-4-fluoro-1-[5-isocyano-1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine (PubChem CID 155619739) has the molecular formula C21H19FN6 and a molecular weight of 374.42 g/mol. Its IUPAC name is (3R,4R)-4-fluoro-1-[5-isocyano-1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine.

Molecular Properties

Compound Name(3R,4R)-4-fluoro-1-[5-isocyano-1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
PubChem CID155619739
Molecular FormulaC21H19FN6
Molecular Weight374.42 g/mol
Exact Mass374.17
IUPAC Name(3R,4R)-4-fluoro-1-[5-isocyano-1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
SMILES[C-]#[N+]c1ccc(Cn2c(N3CC[C@@H](F)[C@H](N)C3)nc3cc([N+]#[C-])ccc32)cc1
InChIInChI=1S/C21H19FN6/c1-24-15-5-3-14(4-6-15)12-28-20-8-7-16(25-2)11-19(20)26-21(28)27-10-9-17(22)18(23)13-27/h3-8,11,17-18H,9-10,12-13,23H2/t17-,18-/m1/s1
InChIKeyJSSVKGUQAWJUDV-QZTJIDSGSA-N
XLogP4.06
TPSA55.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4R)-4-fluoro-1-[5-isocyano-1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine with MolForge

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Related Compounds

(4R)-4-fluoro-1-[5-isocyano-1-[(5-methylpyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 158151673
(3R,4R)-4-fluoro-1-[3-[(4-isocyanophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]piperidin-3-amine
CID 155619690
(3R,4R)-4-fluoro-1-[6-isocyano-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619544
(3R,4S)-4-fluoro-1-[1-[(5-isocyano-2-pyridinyl)methyl]-5-methoxybenzimidazol-2-yl]piperidin-3-amine
CID 155619648
(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
(3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine;2,2,2-trifluoroacetic acid
CID 158879807
(3R,4S)-1-[4,6-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 155619704
(3R,4R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 162390756
(3R)-1-[5,6-difluoro-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175485657
(3R,4S)-1-[4,6-difluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 155619708
(3R)-4-fluoro-1-[5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 175485741

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-fluoro-1-[5-isocyano-1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine?
The IUPAC name of (3R,4R)-4-fluoro-1-[5-isocyano-1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine (CID 155619739) is (3R,4R)-4-fluoro-1-[5-isocyano-1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine.
What is the SMILES notation for (3R,4R)-4-fluoro-1-[5-isocyano-1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine?
The canonical SMILES for (3R,4R)-4-fluoro-1-[5-isocyano-1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine is [C-]#[N+]c1ccc(Cn2c(N3CC[C@@H](F)[C@H](N)C3)nc3cc([N+]#[C-])ccc32)cc1.
What is the InChIKey of (3R,4R)-4-fluoro-1-[5-isocyano-1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine?
The InChIKey is JSSVKGUQAWJUDV-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H19FN6/c1-24-15-5-3-14(4-6-15)12-28-20-8-7-16(25-2)11-19(20)26-21(28)27-10-9-17(22)18(23)13-27/h3-8,11,17-18H,9-10,12-13,23H2/t17-,18-/m1/s1.
What are the key properties of (3R,4R)-4-fluoro-1-[5-isocyano-1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine?
(3R,4R)-4-fluoro-1-[5-isocyano-1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine has a molecular weight of 374.42 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-fluoro-1-[5-isocyano-1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine is sourced from PubChem (CID 155619739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).