3-[2-[4-chloro-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile

C25H16ClF3N8O2 — CID 164515877

IUPAC3-[2-[4-chloro-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile
SMILESCc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc(-c2nn[nH]n2)c1
InChIInChI=1S/C25H16ClF3N8O2/c1-13-32-19-10-16(25(27,28)29)8-15(12-30)22(19)24(38)37(13)6-7-39-21-3-2-17(26)11-18(21)14-4-5-31-20(9-14)23-33-35-36-34-23/h2-5,8-11H,6-7H2,1H3,(H,33,34,35,36)
InChIKeyVYKLGXGHJSHYTQ-UHFFFAOYSA-N
MW552.90 g/mol
LogP4.57
Rot. Bonds6

About 3-[2-[4-chloro-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile

3-[2-[4-chloro-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile (PubChem CID 164515877) has the molecular formula C25H16ClF3N8O2 and a molecular weight of 552.90 g/mol. Its IUPAC name is 3-[2-[4-chloro-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile.

Molecular Properties

Compound Name3-[2-[4-chloro-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile
PubChem CID164515877
Molecular FormulaC25H16ClF3N8O2
Molecular Weight552.90 g/mol
Exact Mass552.10
IUPAC Name3-[2-[4-chloro-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile
SMILESCc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc(-c2nn[nH]n2)c1
InChIInChI=1S/C25H16ClF3N8O2/c1-13-32-19-10-16(25(27,28)29)8-15(12-30)22(19)24(38)37(13)6-7-39-21-3-2-17(26)11-18(21)14-4-5-31-20(9-14)23-33-35-36-34-23/h2-5,8-11H,6-7H2,1H3,(H,33,34,35,36)
InChIKeyVYKLGXGHJSHYTQ-UHFFFAOYSA-N
XLogP4.57
TPSA135.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.90
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-chloro-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile?
The IUPAC name of 3-[2-[4-chloro-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile (CID 164515877) is 3-[2-[4-chloro-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile.
What is the SMILES notation for 3-[2-[4-chloro-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile?
The canonical SMILES for 3-[2-[4-chloro-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile is Cc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc(-c2nn[nH]n2)c1.
What is the InChIKey of 3-[2-[4-chloro-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile?
The InChIKey is VYKLGXGHJSHYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N8O2/c1-13-32-19-10-16(25(27,28)29)8-15(12-30)22(19)24(38)37(13)6-7-39-21-3-2-17(26)11-18(21)14-4-5-31-20(9-14)23-33-35-36-34-23/h2-5,8-11H,6-7H2,1H3,(H,33,34,35,36).
What are the key properties of 3-[2-[4-chloro-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile?
3-[2-[4-chloro-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile has a molecular weight of 552.90 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-chloro-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile is sourced from PubChem (CID 164515877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).