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

C18H21FN6O — CID 90148912

IUPAC4-[(1R,2R)-2-[[2-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile
SMILESN#CN1CCC([C@H]2C[C@H]2COCc2ccc(-n3cnnn3)cc2F)CC1
InChIInChI=1S/C18H21FN6O/c19-18-8-16(25-12-21-22-23-25)2-1-14(18)9-26-10-15-7-17(15)13-3-5-24(11-20)6-4-13/h1-2,8,12-13,15,17H,3-7,9-10H2/t15-,17+/m0/s1
InChIKeyFKQWWULMNXREIO-DOTOQJQBSA-N
MW356.41 g/mol
LogP2.15
Rot. Bonds6

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

4-[(1R,2R)-2-[[2-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile (PubChem CID 90148912) has the molecular formula C18H21FN6O and a molecular weight of 356.41 g/mol. Its IUPAC name is 4-[(1R,2R)-2-[[2-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile.

Molecular Properties

Compound Name4-[(1R,2R)-2-[[2-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile
PubChem CID90148912
Molecular FormulaC18H21FN6O
Molecular Weight356.41 g/mol
Exact Mass356.18
IUPAC Name4-[(1R,2R)-2-[[2-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile
SMILESN#CN1CCC([C@H]2C[C@H]2COCc2ccc(-n3cnnn3)cc2F)CC1
InChIInChI=1S/C18H21FN6O/c19-18-8-16(25-12-21-22-23-25)2-1-14(18)9-26-10-15-7-17(15)13-3-5-24(11-20)6-4-13/h1-2,8,12-13,15,17H,3-7,9-10H2/t15-,17+/m0/s1
InChIKeyFKQWWULMNXREIO-DOTOQJQBSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-[[2-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile?
The IUPAC name of 4-[(1R,2R)-2-[[2-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile (CID 90148912) is 4-[(1R,2R)-2-[[2-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile.
What is the SMILES notation for 4-[(1R,2R)-2-[[2-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile?
The canonical SMILES for 4-[(1R,2R)-2-[[2-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile is N#CN1CCC([C@H]2C[C@H]2COCc2ccc(-n3cnnn3)cc2F)CC1.
What is the InChIKey of 4-[(1R,2R)-2-[[2-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile?
The InChIKey is FKQWWULMNXREIO-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H21FN6O/c19-18-8-16(25-12-21-22-23-25)2-1-14(18)9-26-10-15-7-17(15)13-3-5-24(11-20)6-4-13/h1-2,8,12-13,15,17H,3-7,9-10H2/t15-,17+/m0/s1.
What are the key properties of 4-[(1R,2R)-2-[[2-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile?
4-[(1R,2R)-2-[[2-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-[[2-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carbonitrile is sourced from PubChem (CID 90148912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).