1-[1-hydroxy-2-(tetrazol-1-yl)ethyl]-N-[5-methyl-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]piperidine-2-carboxamide

C23H27F3N6O3 — CID 153237939

IUPAC1-[1-hydroxy-2-(tetrazol-1-yl)ethyl]-N-[5-methyl-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]piperidine-2-carboxamide
SMILESCC1=C(c2ccccc2OC(F)(F)F)C=CC(NC(=O)C2CCCCN2C(O)Cn2cnnn2)C1
InChIInChI=1S/C23H27F3N6O3/c1-15-12-16(9-10-17(15)18-6-2-3-8-20(18)35-23(24,25)26)28-22(34)19-7-4-5-11-32(19)21(33)13-31-14-27-29-30-31/h2-3,6,8-10,14,16,19,21,33H,4-5,7,11-13H2,1H3,(H,28,34)
InChIKeyWQWCSALIWOVAHX-UHFFFAOYSA-N
MW492.50 g/mol
LogP2.66
Rot. Bonds7

About 1-[1-hydroxy-2-(tetrazol-1-yl)ethyl]-N-[5-methyl-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]piperidine-2-carboxamide

1-[1-hydroxy-2-(tetrazol-1-yl)ethyl]-N-[5-methyl-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]piperidine-2-carboxamide (PubChem CID 153237939) has the molecular formula C23H27F3N6O3 and a molecular weight of 492.50 g/mol. Its IUPAC name is 1-[1-hydroxy-2-(tetrazol-1-yl)ethyl]-N-[5-methyl-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]piperidine-2-carboxamide.

Molecular Properties

Compound Name1-[1-hydroxy-2-(tetrazol-1-yl)ethyl]-N-[5-methyl-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]piperidine-2-carboxamide
PubChem CID153237939
Molecular FormulaC23H27F3N6O3
Molecular Weight492.50 g/mol
Exact Mass492.21
IUPAC Name1-[1-hydroxy-2-(tetrazol-1-yl)ethyl]-N-[5-methyl-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]piperidine-2-carboxamide
SMILESCC1=C(c2ccccc2OC(F)(F)F)C=CC(NC(=O)C2CCCCN2C(O)Cn2cnnn2)C1
InChIInChI=1S/C23H27F3N6O3/c1-15-12-16(9-10-17(15)18-6-2-3-8-20(18)35-23(24,25)26)28-22(34)19-7-4-5-11-32(19)21(33)13-31-14-27-29-30-31/h2-3,6,8-10,14,16,19,21,33H,4-5,7,11-13H2,1H3,(H,28,34)
InChIKeyWQWCSALIWOVAHX-UHFFFAOYSA-N
XLogP2.66
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxy-2-(tetrazol-1-yl)ethyl]-N-[5-methyl-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]piperidine-2-carboxamide?
The IUPAC name of 1-[1-hydroxy-2-(tetrazol-1-yl)ethyl]-N-[5-methyl-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]piperidine-2-carboxamide (CID 153237939) is 1-[1-hydroxy-2-(tetrazol-1-yl)ethyl]-N-[5-methyl-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]piperidine-2-carboxamide.
What is the SMILES notation for 1-[1-hydroxy-2-(tetrazol-1-yl)ethyl]-N-[5-methyl-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]piperidine-2-carboxamide?
The canonical SMILES for 1-[1-hydroxy-2-(tetrazol-1-yl)ethyl]-N-[5-methyl-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]piperidine-2-carboxamide is CC1=C(c2ccccc2OC(F)(F)F)C=CC(NC(=O)C2CCCCN2C(O)Cn2cnnn2)C1.
What is the InChIKey of 1-[1-hydroxy-2-(tetrazol-1-yl)ethyl]-N-[5-methyl-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]piperidine-2-carboxamide?
The InChIKey is WQWCSALIWOVAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O3/c1-15-12-16(9-10-17(15)18-6-2-3-8-20(18)35-23(24,25)26)28-22(34)19-7-4-5-11-32(19)21(33)13-31-14-27-29-30-31/h2-3,6,8-10,14,16,19,21,33H,4-5,7,11-13H2,1H3,(H,28,34).
What are the key properties of 1-[1-hydroxy-2-(tetrazol-1-yl)ethyl]-N-[5-methyl-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]piperidine-2-carboxamide?
1-[1-hydroxy-2-(tetrazol-1-yl)ethyl]-N-[5-methyl-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]piperidine-2-carboxamide has a molecular weight of 492.50 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxy-2-(tetrazol-1-yl)ethyl]-N-[5-methyl-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]piperidine-2-carboxamide is sourced from PubChem (CID 153237939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).