[4-[[N-ethyl-5-methyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]methyl formate

C31H38F6N6O2 — CID 58526704

IUPAC[4-[[N-ethyl-5-methyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]methyl formate
SMILESCCN(CC1CCC(COC=O)CC1)c1cc(C)c(C(F)(F)F)cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C31H38F6N6O2/c1-5-42(15-22-6-8-23(9-7-22)18-45-19-44)28-12-21(3)27(31(35,36)37)14-25(28)17-43(29-38-40-41(4)39-29)16-24-10-20(2)11-26(13-24)30(32,33)34/h10-14,19,22-23H,5-9,15-18H2,1-4H3
InChIKeyMUSYLUGWMONBON-UHFFFAOYSA-N
MW640.67 g/mol
LogP6.88
Rot. Bonds12

About [4-[[N-ethyl-5-methyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]methyl formate

[4-[[N-ethyl-5-methyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]methyl formate (PubChem CID 58526704) has the molecular formula C31H38F6N6O2 and a molecular weight of 640.67 g/mol. Its IUPAC name is [4-[[N-ethyl-5-methyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]methyl formate.

Molecular Properties

Compound Name[4-[[N-ethyl-5-methyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]methyl formate
PubChem CID58526704
Molecular FormulaC31H38F6N6O2
Molecular Weight640.67 g/mol
Exact Mass640.30
IUPAC Name[4-[[N-ethyl-5-methyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]methyl formate
SMILESCCN(CC1CCC(COC=O)CC1)c1cc(C)c(C(F)(F)F)cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C31H38F6N6O2/c1-5-42(15-22-6-8-23(9-7-22)18-45-19-44)28-12-21(3)27(31(35,36)37)14-25(28)17-43(29-38-40-41(4)39-29)16-24-10-20(2)11-26(13-24)30(32,33)34/h10-14,19,22-23H,5-9,15-18H2,1-4H3
InChIKeyMUSYLUGWMONBON-UHFFFAOYSA-N
XLogP6.88
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.67
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[N-ethyl-5-methyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]methyl formate?
The IUPAC name of [4-[[N-ethyl-5-methyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]methyl formate (CID 58526704) is [4-[[N-ethyl-5-methyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]methyl formate.
What is the SMILES notation for [4-[[N-ethyl-5-methyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]methyl formate?
The canonical SMILES for [4-[[N-ethyl-5-methyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]methyl formate is CCN(CC1CCC(COC=O)CC1)c1cc(C)c(C(F)(F)F)cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1nnn(C)n1.
What is the InChIKey of [4-[[N-ethyl-5-methyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]methyl formate?
The InChIKey is MUSYLUGWMONBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F6N6O2/c1-5-42(15-22-6-8-23(9-7-22)18-45-19-44)28-12-21(3)27(31(35,36)37)14-25(28)17-43(29-38-40-41(4)39-29)16-24-10-20(2)11-26(13-24)30(32,33)34/h10-14,19,22-23H,5-9,15-18H2,1-4H3.
What are the key properties of [4-[[N-ethyl-5-methyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]methyl formate?
[4-[[N-ethyl-5-methyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]methyl formate has a molecular weight of 640.67 g/mol, XLogP of 6.88, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[N-ethyl-5-methyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]methyl formate is sourced from PubChem (CID 58526704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).