3-[1-[3-phenyl-2-(tetrazol-1-yl)propanoyl]piperidin-4-yl]oxybenzonitrile

C22H22N6O2 — CID 86892105

IUPAC3-[1-[3-phenyl-2-(tetrazol-1-yl)propanoyl]piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1cccc(OC2CCN(C(=O)C(Cc3ccccc3)n3cnnn3)CC2)c1
InChIInChI=1S/C22H22N6O2/c23-15-18-7-4-8-20(13-18)30-19-9-11-27(12-10-19)22(29)21(28-16-24-25-26-28)14-17-5-2-1-3-6-17/h1-8,13,16,19,21H,9-12,14H2
InChIKeyRYUAGFYSDALSRA-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.40
Rot. Bonds6

About 3-[1-[3-phenyl-2-(tetrazol-1-yl)propanoyl]piperidin-4-yl]oxybenzonitrile

3-[1-[3-phenyl-2-(tetrazol-1-yl)propanoyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 86892105) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-[1-[3-phenyl-2-(tetrazol-1-yl)propanoyl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[1-[3-phenyl-2-(tetrazol-1-yl)propanoyl]piperidin-4-yl]oxybenzonitrile
PubChem CID86892105
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name3-[1-[3-phenyl-2-(tetrazol-1-yl)propanoyl]piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1cccc(OC2CCN(C(=O)C(Cc3ccccc3)n3cnnn3)CC2)c1
InChIInChI=1S/C22H22N6O2/c23-15-18-7-4-8-20(13-18)30-19-9-11-27(12-10-19)22(29)21(28-16-24-25-26-28)14-17-5-2-1-3-6-17/h1-8,13,16,19,21H,9-12,14H2
InChIKeyRYUAGFYSDALSRA-UHFFFAOYSA-N
XLogP2.40
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 33366690
(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 32831551
1-[4-(3-methylphenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 46448815
(2R)-3-phenyl-1-(4-propylpiperazin-1-yl)-2-(tetrazol-1-yl)propan-1-one
CID 94551515
3-[1-(3-methoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]oxybenzonitrile
CID 86892097
(2R)-1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 124838639
(2S)-3-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-2-(tetrazol-1-yl)propan-1-one
CID 51054904
3-[1-[2-(1-hydroxycyclopentyl)acetyl]piperidin-4-yl]oxybenzonitrile
CID 111538092
(2R)-3-phenyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-2-(tetrazol-1-yl)propan-1-one
CID 38298963
(2R)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 95402920
1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 55496660
2-amino-1-[4-(3-fluorophenoxy)piperidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 154895868

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-phenyl-2-(tetrazol-1-yl)propanoyl]piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 3-[1-[3-phenyl-2-(tetrazol-1-yl)propanoyl]piperidin-4-yl]oxybenzonitrile (CID 86892105) is 3-[1-[3-phenyl-2-(tetrazol-1-yl)propanoyl]piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3-[1-[3-phenyl-2-(tetrazol-1-yl)propanoyl]piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3-[1-[3-phenyl-2-(tetrazol-1-yl)propanoyl]piperidin-4-yl]oxybenzonitrile is N#Cc1cccc(OC2CCN(C(=O)C(Cc3ccccc3)n3cnnn3)CC2)c1.
What is the InChIKey of 3-[1-[3-phenyl-2-(tetrazol-1-yl)propanoyl]piperidin-4-yl]oxybenzonitrile?
The InChIKey is RYUAGFYSDALSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c23-15-18-7-4-8-20(13-18)30-19-9-11-27(12-10-19)22(29)21(28-16-24-25-26-28)14-17-5-2-1-3-6-17/h1-8,13,16,19,21H,9-12,14H2.
What are the key properties of 3-[1-[3-phenyl-2-(tetrazol-1-yl)propanoyl]piperidin-4-yl]oxybenzonitrile?
3-[1-[3-phenyl-2-(tetrazol-1-yl)propanoyl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 402.46 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-phenyl-2-(tetrazol-1-yl)propanoyl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 86892105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).