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

C17H16F3N7 — CID 1210243

IUPAC5-[1-(4-methylphenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine
SMILESCc1ccc(-n2nnnc2-c2cnc(N3CCCC3)nc2C(F)(F)F)cc1
InChIInChI=1S/C17H16F3N7/c1-11-4-6-12(7-5-11)27-15(23-24-25-27)13-10-21-16(26-8-2-3-9-26)22-14(13)17(18,19)20/h4-7,10H,2-3,8-9H2,1H3
InChIKeyDDJYSCVHFLDBQH-UHFFFAOYSA-N
MW375.36 g/mol
LogP3.05
Rot. Bonds3

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

5-[1-(4-methylphenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine (PubChem CID 1210243) has the molecular formula C17H16F3N7 and a molecular weight of 375.36 g/mol. Its IUPAC name is 5-[1-(4-methylphenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-[1-(4-methylphenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine
PubChem CID1210243
Molecular FormulaC17H16F3N7
Molecular Weight375.36 g/mol
Exact Mass375.14
IUPAC Name5-[1-(4-methylphenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine
SMILESCc1ccc(-n2nnnc2-c2cnc(N3CCCC3)nc2C(F)(F)F)cc1
InChIInChI=1S/C17H16F3N7/c1-11-4-6-12(7-5-11)27-15(23-24-25-27)13-10-21-16(26-8-2-3-9-26)22-14(13)17(18,19)20/h4-7,10H,2-3,8-9H2,1H3
InChIKeyDDJYSCVHFLDBQH-UHFFFAOYSA-N
XLogP3.05
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-methylphenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-[1-(4-methylphenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine (CID 1210243) is 5-[1-(4-methylphenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-[1-(4-methylphenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-[1-(4-methylphenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine is Cc1ccc(-n2nnnc2-c2cnc(N3CCCC3)nc2C(F)(F)F)cc1.
What is the InChIKey of 5-[1-(4-methylphenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine?
The InChIKey is DDJYSCVHFLDBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N7/c1-11-4-6-12(7-5-11)27-15(23-24-25-27)13-10-21-16(26-8-2-3-9-26)22-14(13)17(18,19)20/h4-7,10H,2-3,8-9H2,1H3.
What are the key properties of 5-[1-(4-methylphenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine?
5-[1-(4-methylphenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine has a molecular weight of 375.36 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methylphenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 1210243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).