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

C17H16F3N7O — CID 1046873

IUPAC5-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(-n2nnnc2-c2cnc(N3CCCC3)nc2C(F)(F)F)cc1
InChIInChI=1S/C17H16F3N7O/c1-28-12-6-4-11(5-7-12)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
InChIKeyJMZVHIIRYUHRLQ-UHFFFAOYSA-N
MW391.36 g/mol
LogP2.75
Rot. Bonds4

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

5-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine (PubChem CID 1046873) has the molecular formula C17H16F3N7O and a molecular weight of 391.36 g/mol. Its IUPAC name is 5-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine
PubChem CID1046873
Molecular FormulaC17H16F3N7O
Molecular Weight391.36 g/mol
Exact Mass391.14
IUPAC Name5-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(-n2nnnc2-c2cnc(N3CCCC3)nc2C(F)(F)F)cc1
InChIInChI=1S/C17H16F3N7O/c1-28-12-6-4-11(5-7-12)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
InChIKeyJMZVHIIRYUHRLQ-UHFFFAOYSA-N
XLogP2.75
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine (CID 1046873) is 5-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine is COc1ccc(-n2nnnc2-c2cnc(N3CCCC3)nc2C(F)(F)F)cc1.
What is the InChIKey of 5-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine?
The InChIKey is JMZVHIIRYUHRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N7O/c1-28-12-6-4-11(5-7-12)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-methoxyphenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine?
5-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine has a molecular weight of 391.36 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 1046873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).