1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide

C21H22FN7O2 — CID 45497718

IUPAC1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide
SMILESO=C(CN1CCC(C(=O)Nc2ccc(-n3cnnn3)cc2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C21H22FN7O2/c22-16-1-3-17(4-2-16)24-20(30)13-28-11-9-15(10-12-28)21(31)25-18-5-7-19(8-6-18)29-14-23-26-27-29/h1-8,14-15H,9-13H2,(H,24,30)(H,25,31)
InChIKeyWSUNPBFCPLWYHT-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.09
Rot. Bonds6

About 1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide

1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide (PubChem CID 45497718) has the molecular formula C21H22FN7O2 and a molecular weight of 423.45 g/mol. Its IUPAC name is 1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide
PubChem CID45497718
Molecular FormulaC21H22FN7O2
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Name1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide
SMILESO=C(CN1CCC(C(=O)Nc2ccc(-n3cnnn3)cc2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C21H22FN7O2/c22-16-1-3-17(4-2-16)24-20(30)13-28-11-9-15(10-12-28)21(31)25-18-5-7-19(8-6-18)29-14-23-26-27-29/h1-8,14-15H,9-13H2,(H,24,30)(H,25,31)
InChIKeyWSUNPBFCPLWYHT-UHFFFAOYSA-N
XLogP2.09
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide (CID 45497718) is 1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide is O=C(CN1CCC(C(=O)Nc2ccc(-n3cnnn3)cc2)CC1)Nc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide?
The InChIKey is WSUNPBFCPLWYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2/c22-16-1-3-17(4-2-16)24-20(30)13-28-11-9-15(10-12-28)21(31)25-18-5-7-19(8-6-18)29-14-23-26-27-29/h1-8,14-15H,9-13H2,(H,24,30)(H,25,31).
What are the key properties of 1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide?
1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide has a molecular weight of 423.45 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 45497718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).