(2R,4R)-2-(1H-benzimidazol-2-yl)-4-(3-chloropyrazin-2-yl)oxypiperidine-1-carbaldehyde

C17H16ClN5O2 — CID 124673335

IUPAC(2R,4R)-2-(1H-benzimidazol-2-yl)-4-(3-chloropyrazin-2-yl)oxypiperidine-1-carbaldehyde
SMILESO=CN1CC[C@@H](Oc2nccnc2Cl)C[C@@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C17H16ClN5O2/c18-15-17(20-7-6-19-15)25-11-5-8-23(10-24)14(9-11)16-21-12-3-1-2-4-13(12)22-16/h1-4,6-7,10-11,14H,5,8-9H2,(H,21,22)/t11-,14-/m1/s1
InChIKeyNVCBTNMORPEWJY-BXUZGUMPSA-N
MW357.80 g/mol
LogP2.75
Rot. Bonds4

About (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(3-chloropyrazin-2-yl)oxypiperidine-1-carbaldehyde

(2R,4R)-2-(1H-benzimidazol-2-yl)-4-(3-chloropyrazin-2-yl)oxypiperidine-1-carbaldehyde (PubChem CID 124673335) has the molecular formula C17H16ClN5O2 and a molecular weight of 357.80 g/mol. Its IUPAC name is (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(3-chloropyrazin-2-yl)oxypiperidine-1-carbaldehyde.

Molecular Properties

Compound Name(2R,4R)-2-(1H-benzimidazol-2-yl)-4-(3-chloropyrazin-2-yl)oxypiperidine-1-carbaldehyde
PubChem CID124673335
Molecular FormulaC17H16ClN5O2
Molecular Weight357.80 g/mol
Exact Mass357.10
IUPAC Name(2R,4R)-2-(1H-benzimidazol-2-yl)-4-(3-chloropyrazin-2-yl)oxypiperidine-1-carbaldehyde
SMILESO=CN1CC[C@@H](Oc2nccnc2Cl)C[C@@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C17H16ClN5O2/c18-15-17(20-7-6-19-15)25-11-5-8-23(10-24)14(9-11)16-21-12-3-1-2-4-13(12)22-16/h1-4,6-7,10-11,14H,5,8-9H2,(H,21,22)/t11-,14-/m1/s1
InChIKeyNVCBTNMORPEWJY-BXUZGUMPSA-N
XLogP2.75
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(3-chloropyrazin-2-yl)oxypiperidine-1-carbaldehyde?
The IUPAC name of (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(3-chloropyrazin-2-yl)oxypiperidine-1-carbaldehyde (CID 124673335) is (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(3-chloropyrazin-2-yl)oxypiperidine-1-carbaldehyde.
What is the SMILES notation for (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(3-chloropyrazin-2-yl)oxypiperidine-1-carbaldehyde?
The canonical SMILES for (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(3-chloropyrazin-2-yl)oxypiperidine-1-carbaldehyde is O=CN1CC[C@@H](Oc2nccnc2Cl)C[C@@H]1c1nc2ccccc2[nH]1.
What is the InChIKey of (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(3-chloropyrazin-2-yl)oxypiperidine-1-carbaldehyde?
The InChIKey is NVCBTNMORPEWJY-BXUZGUMPSA-N. The full InChI is InChI=1S/C17H16ClN5O2/c18-15-17(20-7-6-19-15)25-11-5-8-23(10-24)14(9-11)16-21-12-3-1-2-4-13(12)22-16/h1-4,6-7,10-11,14H,5,8-9H2,(H,21,22)/t11-,14-/m1/s1.
What are the key properties of (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(3-chloropyrazin-2-yl)oxypiperidine-1-carbaldehyde?
(2R,4R)-2-(1H-benzimidazol-2-yl)-4-(3-chloropyrazin-2-yl)oxypiperidine-1-carbaldehyde has a molecular weight of 357.80 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(3-chloropyrazin-2-yl)oxypiperidine-1-carbaldehyde is sourced from PubChem (CID 124673335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).