3-[[(5-bromo-2-pyridinyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile

C32H26BrF6N3O — CID 86626916

IUPAC3-[[(5-bromo-2-pyridinyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ccc(Br)cn1
InChIInChI=1S/C32H26BrF6N3O/c1-19(2)22-4-8-29(43-3)28(14-22)27-7-5-24(31(34,35)36)13-23(27)18-42(30-9-6-26(33)16-41-30)17-21-10-20(15-40)11-25(12-21)32(37,38)39/h4-14,16,19H,17-18H2,1-3H3
InChIKeyLLEBYKARAAMQFA-UHFFFAOYSA-N
MW662.47 g/mol
LogP9.76
Rot. Bonds8

About 3-[[(5-bromo-2-pyridinyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile

3-[[(5-bromo-2-pyridinyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 86626916) has the molecular formula C32H26BrF6N3O and a molecular weight of 662.47 g/mol. Its IUPAC name is 3-[[(5-bromo-2-pyridinyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[[(5-bromo-2-pyridinyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile
PubChem CID86626916
Molecular FormulaC32H26BrF6N3O
Molecular Weight662.47 g/mol
Exact Mass661.12
IUPAC Name3-[[(5-bromo-2-pyridinyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ccc(Br)cn1
InChIInChI=1S/C32H26BrF6N3O/c1-19(2)22-4-8-29(43-3)28(14-22)27-7-5-24(31(34,35)36)13-23(27)18-42(30-9-6-26(33)16-41-30)17-21-10-20(15-40)11-25(12-21)32(37,38)39/h4-14,16,19H,17-18H2,1-3H3
InChIKeyLLEBYKARAAMQFA-UHFFFAOYSA-N
XLogP9.76
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.47
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-bromo-2-pyridinyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[[(5-bromo-2-pyridinyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile (CID 86626916) is 3-[[(5-bromo-2-pyridinyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[[(5-bromo-2-pyridinyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[[(5-bromo-2-pyridinyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile is COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ccc(Br)cn1.
What is the InChIKey of 3-[[(5-bromo-2-pyridinyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is LLEBYKARAAMQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrF6N3O/c1-19(2)22-4-8-29(43-3)28(14-22)27-7-5-24(31(34,35)36)13-23(27)18-42(30-9-6-26(33)16-41-30)17-21-10-20(15-40)11-25(12-21)32(37,38)39/h4-14,16,19H,17-18H2,1-3H3.
What are the key properties of 3-[[(5-bromo-2-pyridinyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile?
3-[[(5-bromo-2-pyridinyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 662.47 g/mol, XLogP of 9.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-bromo-2-pyridinyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 86626916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).