5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine

C16H13ClF3N7 — CID 7285296

IUPAC5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1nc(N2CCCC2)ncc1-c1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClF3N7/c17-10-3-5-11(6-4-10)27-14(23-24-25-27)12-9-21-15(26-7-1-2-8-26)22-13(12)16(18,19)20/h3-6,9H,1-2,7-8H2
InChIKeyITEQRTWMTYJAIE-UHFFFAOYSA-N
MW395.78 g/mol
LogP3.39
Rot. Bonds3

About 5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine

5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine (PubChem CID 7285296) has the molecular formula C16H13ClF3N7 and a molecular weight of 395.78 g/mol. Its IUPAC name is 5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine
PubChem CID7285296
Molecular FormulaC16H13ClF3N7
Molecular Weight395.78 g/mol
Exact Mass395.09
IUPAC Name5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1nc(N2CCCC2)ncc1-c1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClF3N7/c17-10-3-5-11(6-4-10)27-14(23-24-25-27)12-9-21-15(26-7-1-2-8-26)22-13(12)16(18,19)20/h3-6,9H,1-2,7-8H2
InChIKeyITEQRTWMTYJAIE-UHFFFAOYSA-N
XLogP3.39
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.78
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine (CID 7285296) is 5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine is FC(F)(F)c1nc(N2CCCC2)ncc1-c1nnnn1-c1ccc(Cl)cc1.
What is the InChIKey of 5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine?
The InChIKey is ITEQRTWMTYJAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N7/c17-10-3-5-11(6-4-10)27-14(23-24-25-27)12-9-21-15(26-7-1-2-8-26)22-13(12)16(18,19)20/h3-6,9H,1-2,7-8H2.
What are the key properties of 5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine?
5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine has a molecular weight of 395.78 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 7285296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).