[1-(tetrazol-1-yl)cyclohexyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone

C13H18F3N5O — CID 138025000

IUPAC[1-(tetrazol-1-yl)cyclohexyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(C(F)(F)F)C1)C1(n2cnnn2)CCCCC1
InChIInChI=1S/C13H18F3N5O/c14-13(15,16)10-4-7-20(8-10)11(22)12(5-2-1-3-6-12)21-9-17-18-19-21/h9-10H,1-8H2
InChIKeyITWIGHFWFOXMIM-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.74
Rot. Bonds2

About [1-(tetrazol-1-yl)cyclohexyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone

[1-(tetrazol-1-yl)cyclohexyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 138025000) has the molecular formula C13H18F3N5O and a molecular weight of 317.32 g/mol. Its IUPAC name is [1-(tetrazol-1-yl)cyclohexyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(tetrazol-1-yl)cyclohexyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID138025000
Molecular FormulaC13H18F3N5O
Molecular Weight317.32 g/mol
Exact Mass317.15
IUPAC Name[1-(tetrazol-1-yl)cyclohexyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(C(F)(F)F)C1)C1(n2cnnn2)CCCCC1
InChIInChI=1S/C13H18F3N5O/c14-13(15,16)10-4-7-20(8-10)11(22)12(5-2-1-3-6-12)21-9-17-18-19-21/h9-10H,1-8H2
InChIKeyITWIGHFWFOXMIM-UHFFFAOYSA-N
XLogP1.74
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(tetrazol-1-yl)cyclohexyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(tetrazol-1-yl)cyclohexyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 138025000) is [1-(tetrazol-1-yl)cyclohexyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(tetrazol-1-yl)cyclohexyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(tetrazol-1-yl)cyclohexyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone is O=C(N1CCC(C(F)(F)F)C1)C1(n2cnnn2)CCCCC1.
What is the InChIKey of [1-(tetrazol-1-yl)cyclohexyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ITWIGHFWFOXMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O/c14-13(15,16)10-4-7-20(8-10)11(22)12(5-2-1-3-6-12)21-9-17-18-19-21/h9-10H,1-8H2.
What are the key properties of [1-(tetrazol-1-yl)cyclohexyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
[1-(tetrazol-1-yl)cyclohexyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 317.32 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tetrazol-1-yl)cyclohexyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 138025000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).