N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]methanamine

C26H28F3N5O3 — CID 3229357

IUPACN-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESCCOc1ccc(CN(Cc2ccco2)C(c2ccc(C(F)(F)F)cc2)c2nnnn2CCOC)cc1
InChIInChI=1S/C26H28F3N5O3/c1-3-36-22-12-6-19(7-13-22)17-33(18-23-5-4-15-37-23)24(25-30-31-32-34(25)14-16-35-2)20-8-10-21(11-9-20)26(27,28)29/h4-13,15,24H,3,14,16-18H2,1-2H3
InChIKeyMXICXXGXSPHMBW-UHFFFAOYSA-N
MW515.54 g/mol
LogP5.12
Rot. Bonds12

About N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]methanamine

N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]methanamine (PubChem CID 3229357) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]methanamine
PubChem CID3229357
Molecular FormulaC26H28F3N5O3
Molecular Weight515.54 g/mol
Exact Mass515.21
IUPAC NameN-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESCCOc1ccc(CN(Cc2ccco2)C(c2ccc(C(F)(F)F)cc2)c2nnnn2CCOC)cc1
InChIInChI=1S/C26H28F3N5O3/c1-3-36-22-12-6-19(7-13-22)17-33(18-23-5-4-15-37-23)24(25-30-31-32-34(25)14-16-35-2)20-8-10-21(11-9-20)26(27,28)29/h4-13,15,24H,3,14,16-18H2,1-2H3
InChIKeyMXICXXGXSPHMBW-UHFFFAOYSA-N
XLogP5.12
TPSA78.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.54
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]methanamine (CID 3229357) is N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]methanamine is CCOc1ccc(CN(Cc2ccco2)C(c2ccc(C(F)(F)F)cc2)c2nnnn2CCOC)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The InChIKey is MXICXXGXSPHMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c1-3-36-22-12-6-19(7-13-22)17-33(18-23-5-4-15-37-23)24(25-30-31-32-34(25)14-16-35-2)20-8-10-21(11-9-20)26(27,28)29/h4-13,15,24H,3,14,16-18H2,1-2H3.
What are the key properties of N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]methanamine?
N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]methanamine has a molecular weight of 515.54 g/mol, XLogP of 5.12, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 3229357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).