1-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]propan-2-one

C32H37F9N6O — CID 90148559

IUPAC1-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]propan-2-one
SMILESCCN(CC1CCC(CC(C)=O)CC1)c1cc(C)c(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C32H37F9N6O/c1-5-46(16-22-8-6-21(7-9-22)11-20(3)48)28-10-19(2)27(32(39,40)41)14-24(28)18-47(29-42-44-45(4)43-29)17-23-12-25(30(33,34)35)15-26(13-23)31(36,37)38/h10,12-15,21-22H,5-9,11,16-18H2,1-4H3
InChIKeyLXULJDYEPSPVIO-UHFFFAOYSA-N
MW692.67 g/mol
LogP8.39
Rot. Bonds11

About 1-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]propan-2-one

1-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]propan-2-one (PubChem CID 90148559) has the molecular formula C32H37F9N6O and a molecular weight of 692.67 g/mol. Its IUPAC name is 1-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]propan-2-one
PubChem CID90148559
Molecular FormulaC32H37F9N6O
Molecular Weight692.67 g/mol
Exact Mass692.29
IUPAC Name1-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]propan-2-one
SMILESCCN(CC1CCC(CC(C)=O)CC1)c1cc(C)c(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C32H37F9N6O/c1-5-46(16-22-8-6-21(7-9-22)11-20(3)48)28-10-19(2)27(32(39,40)41)14-24(28)18-47(29-42-44-45(4)43-29)17-23-12-25(30(33,34)35)15-26(13-23)31(36,37)38/h10,12-15,21-22H,5-9,11,16-18H2,1-4H3
InChIKeyLXULJDYEPSPVIO-UHFFFAOYSA-N
XLogP8.39
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.67
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]propan-2-one?
The IUPAC name of 1-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]propan-2-one (CID 90148559) is 1-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]propan-2-one.
What is the SMILES notation for 1-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]propan-2-one?
The canonical SMILES for 1-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]propan-2-one is CCN(CC1CCC(CC(C)=O)CC1)c1cc(C)c(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.
What is the InChIKey of 1-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]propan-2-one?
The InChIKey is LXULJDYEPSPVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F9N6O/c1-5-46(16-22-8-6-21(7-9-22)11-20(3)48)28-10-19(2)27(32(39,40)41)14-24(28)18-47(29-42-44-45(4)43-29)17-23-12-25(30(33,34)35)15-26(13-23)31(36,37)38/h10,12-15,21-22H,5-9,11,16-18H2,1-4H3.
What are the key properties of 1-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]propan-2-one?
1-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]propan-2-one has a molecular weight of 692.67 g/mol, XLogP of 8.39, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]propan-2-one is sourced from PubChem (CID 90148559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).