1-(1-tert-butyltetrazol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine

C27H30F3N5O2 — CID 3229356

IUPAC1-(1-tert-butyltetrazol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine
SMILESCCOc1ccc(CN(Cc2ccco2)C(c2cccc(C(F)(F)F)c2)c2nnnn2C(C)(C)C)cc1
InChIInChI=1S/C27H30F3N5O2/c1-5-36-22-13-11-19(12-14-22)17-34(18-23-10-7-15-37-23)24(25-31-32-33-35(25)26(2,3)4)20-8-6-9-21(16-20)27(28,29)30/h6-16,24H,5,17-18H2,1-4H3
InChIKeyQFIJFRYMEWBDMT-UHFFFAOYSA-N
MW513.56 g/mol
LogP6.23
Rot. Bonds9

About 1-(1-tert-butyltetrazol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine

1-(1-tert-butyltetrazol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine (PubChem CID 3229356) has the molecular formula C27H30F3N5O2 and a molecular weight of 513.56 g/mol. Its IUPAC name is 1-(1-tert-butyltetrazol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name1-(1-tert-butyltetrazol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine
PubChem CID3229356
Molecular FormulaC27H30F3N5O2
Molecular Weight513.56 g/mol
Exact Mass513.24
IUPAC Name1-(1-tert-butyltetrazol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine
SMILESCCOc1ccc(CN(Cc2ccco2)C(c2cccc(C(F)(F)F)c2)c2nnnn2C(C)(C)C)cc1
InChIInChI=1S/C27H30F3N5O2/c1-5-36-22-13-11-19(12-14-22)17-34(18-23-10-7-15-37-23)24(25-31-32-33-35(25)26(2,3)4)20-8-6-9-21(16-20)27(28,29)30/h6-16,24H,5,17-18H2,1-4H3
InChIKeyQFIJFRYMEWBDMT-UHFFFAOYSA-N
XLogP6.23
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-N-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]ethanamine;hydrochloride
CID 171668772
3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1173633
(1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine
CID 1438997
3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 40614234
3-[(R)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1074211
3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1074240
3-[(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3150055
(1R)-N-[(2-chlorophenyl)methyl]-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine
CID 98113356
(1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]methanamine
CID 25413953
3-[(R)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 1373711
3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3187717
3-[(1-tert-butyltetrazol-5-yl)-[2-(4-fluorophenyl)ethyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 3195657

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyltetrazol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of 1-(1-tert-butyltetrazol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine (CID 3229356) is 1-(1-tert-butyltetrazol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for 1-(1-tert-butyltetrazol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for 1-(1-tert-butyltetrazol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine is CCOc1ccc(CN(Cc2ccco2)C(c2cccc(C(F)(F)F)c2)c2nnnn2C(C)(C)C)cc1.
What is the InChIKey of 1-(1-tert-butyltetrazol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is QFIJFRYMEWBDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O2/c1-5-36-22-13-11-19(12-14-22)17-34(18-23-10-7-15-37-23)24(25-31-32-33-35(25)26(2,3)4)20-8-6-9-21(16-20)27(28,29)30/h6-16,24H,5,17-18H2,1-4H3.
What are the key properties of 1-(1-tert-butyltetrazol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine?
1-(1-tert-butyltetrazol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 513.56 g/mol, XLogP of 6.23, 9 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)-N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 3229356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).