4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]quinazoline

C21H18F3N7 — CID 134211332

IUPAC4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]quinazoline
SMILESFC(F)(F)c1ccc(-c2cccc3ncnc(N4CCCC(c5nn[nH]n5)C4)c23)cc1
InChIInChI=1S/C21H18F3N7/c22-21(23,24)15-8-6-13(7-9-15)16-4-1-5-17-18(16)20(26-12-25-17)31-10-2-3-14(11-31)19-27-29-30-28-19/h1,4-9,12,14H,2-3,10-11H2,(H,27,28,29,30)
InChIKeyCWNBXJSNUZPPKD-UHFFFAOYSA-N
MW425.42 g/mol
LogP4.21
Rot. Bonds3

About 4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]quinazoline

4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]quinazoline (PubChem CID 134211332) has the molecular formula C21H18F3N7 and a molecular weight of 425.42 g/mol. Its IUPAC name is 4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]quinazoline.

Molecular Properties

Compound Name4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]quinazoline
PubChem CID134211332
Molecular FormulaC21H18F3N7
Molecular Weight425.42 g/mol
Exact Mass425.16
IUPAC Name4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]quinazoline
SMILESFC(F)(F)c1ccc(-c2cccc3ncnc(N4CCCC(c5nn[nH]n5)C4)c23)cc1
InChIInChI=1S/C21H18F3N7/c22-21(23,24)15-8-6-13(7-9-15)16-4-1-5-17-18(16)20(26-12-25-17)31-10-2-3-14(11-31)19-27-29-30-28-19/h1,4-9,12,14H,2-3,10-11H2,(H,27,28,29,30)
InChIKeyCWNBXJSNUZPPKD-UHFFFAOYSA-N
XLogP4.21
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]quinazoline?
The IUPAC name of 4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]quinazoline (CID 134211332) is 4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]quinazoline.
What is the SMILES notation for 4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]quinazoline?
The canonical SMILES for 4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]quinazoline is FC(F)(F)c1ccc(-c2cccc3ncnc(N4CCCC(c5nn[nH]n5)C4)c23)cc1.
What is the InChIKey of 4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]quinazoline?
The InChIKey is CWNBXJSNUZPPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7/c22-21(23,24)15-8-6-13(7-9-15)16-4-1-5-17-18(16)20(26-12-25-17)31-10-2-3-14(11-31)19-27-29-30-28-19/h1,4-9,12,14H,2-3,10-11H2,(H,27,28,29,30).
What are the key properties of 4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]quinazoline?
4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]quinazoline has a molecular weight of 425.42 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]quinazoline is sourced from PubChem (CID 134211332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).