1-[3-(5-tert-butyltetrazol-1-yl)-5-(3,4-difluorophenyl)phenyl]-3-cyclopropyl-3-methylbutan-1-one

C25H28F2N4O — CID 148949070

IUPAC1-[3-(5-tert-butyltetrazol-1-yl)-5-(3,4-difluorophenyl)phenyl]-3-cyclopropyl-3-methylbutan-1-one
SMILESCC(C)(C)c1nnnn1-c1cc(C(=O)CC(C)(C)C2CC2)cc(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C25H28F2N4O/c1-24(2,3)23-28-29-30-31(23)19-11-16(15-6-9-20(26)21(27)13-15)10-17(12-19)22(32)14-25(4,5)18-7-8-18/h6,9-13,18H,7-8,14H2,1-5H3
InChIKeyPPMPNCCXLACNFF-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.91
Rot. Bonds6

About 1-[3-(5-tert-butyltetrazol-1-yl)-5-(3,4-difluorophenyl)phenyl]-3-cyclopropyl-3-methylbutan-1-one

1-[3-(5-tert-butyltetrazol-1-yl)-5-(3,4-difluorophenyl)phenyl]-3-cyclopropyl-3-methylbutan-1-one (PubChem CID 148949070) has the molecular formula C25H28F2N4O and a molecular weight of 438.52 g/mol. Its IUPAC name is 1-[3-(5-tert-butyltetrazol-1-yl)-5-(3,4-difluorophenyl)phenyl]-3-cyclopropyl-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-(5-tert-butyltetrazol-1-yl)-5-(3,4-difluorophenyl)phenyl]-3-cyclopropyl-3-methylbutan-1-one
PubChem CID148949070
Molecular FormulaC25H28F2N4O
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name1-[3-(5-tert-butyltetrazol-1-yl)-5-(3,4-difluorophenyl)phenyl]-3-cyclopropyl-3-methylbutan-1-one
SMILESCC(C)(C)c1nnnn1-c1cc(C(=O)CC(C)(C)C2CC2)cc(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C25H28F2N4O/c1-24(2,3)23-28-29-30-31(23)19-11-16(15-6-9-20(26)21(27)13-15)10-17(12-19)22(32)14-25(4,5)18-7-8-18/h6,9-13,18H,7-8,14H2,1-5H3
InChIKeyPPMPNCCXLACNFF-UHFFFAOYSA-N
XLogP5.91
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-tert-butyltetrazol-1-yl)-5-(3,4-difluorophenyl)phenyl]-3-cyclopropyl-3-methylbutan-1-one?
The IUPAC name of 1-[3-(5-tert-butyltetrazol-1-yl)-5-(3,4-difluorophenyl)phenyl]-3-cyclopropyl-3-methylbutan-1-one (CID 148949070) is 1-[3-(5-tert-butyltetrazol-1-yl)-5-(3,4-difluorophenyl)phenyl]-3-cyclopropyl-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-(5-tert-butyltetrazol-1-yl)-5-(3,4-difluorophenyl)phenyl]-3-cyclopropyl-3-methylbutan-1-one?
The canonical SMILES for 1-[3-(5-tert-butyltetrazol-1-yl)-5-(3,4-difluorophenyl)phenyl]-3-cyclopropyl-3-methylbutan-1-one is CC(C)(C)c1nnnn1-c1cc(C(=O)CC(C)(C)C2CC2)cc(-c2ccc(F)c(F)c2)c1.
What is the InChIKey of 1-[3-(5-tert-butyltetrazol-1-yl)-5-(3,4-difluorophenyl)phenyl]-3-cyclopropyl-3-methylbutan-1-one?
The InChIKey is PPMPNCCXLACNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O/c1-24(2,3)23-28-29-30-31(23)19-11-16(15-6-9-20(26)21(27)13-15)10-17(12-19)22(32)14-25(4,5)18-7-8-18/h6,9-13,18H,7-8,14H2,1-5H3.
What are the key properties of 1-[3-(5-tert-butyltetrazol-1-yl)-5-(3,4-difluorophenyl)phenyl]-3-cyclopropyl-3-methylbutan-1-one?
1-[3-(5-tert-butyltetrazol-1-yl)-5-(3,4-difluorophenyl)phenyl]-3-cyclopropyl-3-methylbutan-1-one has a molecular weight of 438.52 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-tert-butyltetrazol-1-yl)-5-(3,4-difluorophenyl)phenyl]-3-cyclopropyl-3-methylbutan-1-one is sourced from PubChem (CID 148949070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).