3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzaldehyde

C27H20F9N5O2 — CID 11599769

IUPAC3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C27H20F9N5O2/c1-40-38-24(37-39-40)41(12-16-7-19(26(31,32)33)11-20(8-16)27(34,35)36)13-17-10-18(25(28,29)30)4-5-21(17)22-9-15(14-42)3-6-23(22)43-2/h3-11,14H,12-13H2,1-2H3
InChIKeySRDCONKRNRXDFD-UHFFFAOYSA-N
MW617.47 g/mol
LogP6.96
Rot. Bonds8

About 3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzaldehyde

3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzaldehyde (PubChem CID 11599769) has the molecular formula C27H20F9N5O2 and a molecular weight of 617.47 g/mol. Its IUPAC name is 3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzaldehyde
PubChem CID11599769
Molecular FormulaC27H20F9N5O2
Molecular Weight617.47 g/mol
Exact Mass617.15
IUPAC Name3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C27H20F9N5O2/c1-40-38-24(37-39-40)41(12-16-7-19(26(31,32)33)11-20(8-16)27(34,35)36)13-17-10-18(25(28,29)30)4-5-21(17)22-9-15(14-42)3-6-23(22)43-2/h3-11,14H,12-13H2,1-2H3
InChIKeySRDCONKRNRXDFD-UHFFFAOYSA-N
XLogP6.96
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.47
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzaldehyde (CID 11599769) is 3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.
What is the InChIKey of 3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzaldehyde?
The InChIKey is SRDCONKRNRXDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F9N5O2/c1-40-38-24(37-39-40)41(12-16-7-19(26(31,32)33)11-20(8-16)27(34,35)36)13-17-10-18(25(28,29)30)4-5-21(17)22-9-15(14-42)3-6-23(22)43-2/h3-11,14H,12-13H2,1-2H3.
What are the key properties of 3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzaldehyde?
3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzaldehyde has a molecular weight of 617.47 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 11599769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).