1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(3-methoxyphenyl)methyl]methanamine

C25H28FN5O2 — CID 648894

IUPAC1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(3-methoxyphenyl)methyl]methanamine
SMILESCOc1cccc(CN(Cc2ccco2)C(c2ccc(F)cc2)c2nnnn2C(C)(C)C)c1
InChIInChI=1S/C25H28FN5O2/c1-25(2,3)31-24(27-28-29-31)23(19-10-12-20(26)13-11-19)30(17-22-9-6-14-33-22)16-18-7-5-8-21(15-18)32-4/h5-15,23H,16-17H2,1-4H3
InChIKeyZKWRDHCBHIAZKI-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.96
Rot. Bonds8

About 1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(3-methoxyphenyl)methyl]methanamine

1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(3-methoxyphenyl)methyl]methanamine (PubChem CID 648894) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(3-methoxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(3-methoxyphenyl)methyl]methanamine
PubChem CID648894
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(3-methoxyphenyl)methyl]methanamine
SMILESCOc1cccc(CN(Cc2ccco2)C(c2ccc(F)cc2)c2nnnn2C(C)(C)C)c1
InChIInChI=1S/C25H28FN5O2/c1-25(2,3)31-24(27-28-29-31)23(19-10-12-20(26)13-11-19)30(17-22-9-6-14-33-22)16-18-7-5-8-21(15-18)32-4/h5-15,23H,16-17H2,1-4H3
InChIKeyZKWRDHCBHIAZKI-UHFFFAOYSA-N
XLogP4.96
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(3-methoxyphenyl)methyl]methanamine?
The IUPAC name of 1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(3-methoxyphenyl)methyl]methanamine (CID 648894) is 1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(3-methoxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(3-methoxyphenyl)methyl]methanamine?
The canonical SMILES for 1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(3-methoxyphenyl)methyl]methanamine is COc1cccc(CN(Cc2ccco2)C(c2ccc(F)cc2)c2nnnn2C(C)(C)C)c1.
What is the InChIKey of 1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(3-methoxyphenyl)methyl]methanamine?
The InChIKey is ZKWRDHCBHIAZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-25(2,3)31-24(27-28-29-31)23(19-10-12-20(26)13-11-19)30(17-22-9-6-14-33-22)16-18-7-5-8-21(15-18)32-4/h5-15,23H,16-17H2,1-4H3.
What are the key properties of 1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(3-methoxyphenyl)methyl]methanamine?
1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(3-methoxyphenyl)methyl]methanamine has a molecular weight of 449.53 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(3-methoxyphenyl)methyl]methanamine is sourced from PubChem (CID 648894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).