4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile

C18H21FN6O — CID 89287555

IUPAC4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile
SMILESN#CN1CCC([C@H]2C[C@H]2COCc2ccc(-n3cnnn3)c(F)c2)CC1
InChIInChI=1S/C18H21FN6O/c19-17-7-13(1-2-18(17)25-12-21-22-23-25)9-26-10-15-8-16(15)14-3-5-24(11-20)6-4-14/h1-2,7,12,14-16H,3-6,8-10H2/t15-,16+/m0/s1
InChIKeyXUOZSUBVVJCOKI-JKSUJKDBSA-N
MW356.41 g/mol
LogP2.15
Rot. Bonds6

About 4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile

4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile (PubChem CID 89287555) has the molecular formula C18H21FN6O and a molecular weight of 356.41 g/mol. Its IUPAC name is 4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile.

Molecular Properties

Compound Name4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile
PubChem CID89287555
Molecular FormulaC18H21FN6O
Molecular Weight356.41 g/mol
Exact Mass356.18
IUPAC Name4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile
SMILESN#CN1CCC([C@H]2C[C@H]2COCc2ccc(-n3cnnn3)c(F)c2)CC1
InChIInChI=1S/C18H21FN6O/c19-17-7-13(1-2-18(17)25-12-21-22-23-25)9-26-10-15-8-16(15)14-3-5-24(11-20)6-4-14/h1-2,7,12,14-16H,3-6,8-10H2/t15-,16+/m0/s1
InChIKeyXUOZSUBVVJCOKI-JKSUJKDBSA-N
XLogP2.15
TPSA79.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile?
The IUPAC name of 4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile (CID 89287555) is 4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile.
What is the SMILES notation for 4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile?
The canonical SMILES for 4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile is N#CN1CCC([C@H]2C[C@H]2COCc2ccc(-n3cnnn3)c(F)c2)CC1.
What is the InChIKey of 4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile?
The InChIKey is XUOZSUBVVJCOKI-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H21FN6O/c19-17-7-13(1-2-18(17)25-12-21-22-23-25)9-26-10-15-8-16(15)14-3-5-24(11-20)6-4-14/h1-2,7,12,14-16H,3-6,8-10H2/t15-,16+/m0/s1.
What are the key properties of 4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile?
4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile has a molecular weight of 356.41 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile is sourced from PubChem (CID 89287555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).