4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal

C36H36F6N2O2 — CID 88871805

IUPAC4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal
SMILESCc1ccc(-c2cc(C(C)C)ccc2C)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(OCCCC=O)cn2)c1
InChIInChI=1S/C36H36F6N2O2/c1-23(2)27-9-8-25(4)33(18-27)32-11-7-24(3)15-28(32)22-44(34-12-10-31(20-43-34)46-14-6-5-13-45)21-26-16-29(35(37,38)39)19-30(17-26)36(40,41)42/h7-13,15-20,23H,5-6,14,21-22H2,1-4H3
InChIKeyZQZZRRUFHLNAJJ-UHFFFAOYSA-N
MW642.68 g/mol
LogP10.09
Rot. Bonds12

About 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal

4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal (PubChem CID 88871805) has the molecular formula C36H36F6N2O2 and a molecular weight of 642.68 g/mol. Its IUPAC name is 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal.

Molecular Properties

Compound Name4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal
PubChem CID88871805
Molecular FormulaC36H36F6N2O2
Molecular Weight642.68 g/mol
Exact Mass642.27
IUPAC Name4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal
SMILESCc1ccc(-c2cc(C(C)C)ccc2C)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(OCCCC=O)cn2)c1
InChIInChI=1S/C36H36F6N2O2/c1-23(2)27-9-8-25(4)33(18-27)32-11-7-24(3)15-28(32)22-44(34-12-10-31(20-43-34)46-14-6-5-13-45)21-26-16-29(35(37,38)39)19-30(17-26)36(40,41)42/h7-13,15-20,23H,5-6,14,21-22H2,1-4H3
InChIKeyZQZZRRUFHLNAJJ-UHFFFAOYSA-N
XLogP10.09
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.68
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-(3-ethoxy-6-propan-2-ylpyridin-2-yl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641378
4-{6-[(3,5-Bis-trifluoromethyl-benzyl)-(5'-isopropyl-2'-methoxy-4-trifluoromethyl-biphenyl-2-ylmethyl)-amino]-pyridin-3-yloxy}-butyric acid
CID 23641809
4-[6-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyridin-3-yl]oxybutanoic acid
CID 23641811
4-[6-[[3-Cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyridin-3-yl]oxybutanoic acid
CID 23641856
Sodium;4-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyridin-3-yl]oxybutanoate
CID 23712733
Sodium;4-[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyridin-3-yl]oxybutanoate
CID 23712736
4-(2-{(3,5-Bis-trifluoromethyl-benzyl)-[2-(6-isopropyl-3-methoxy-pyridin-2-yl)-5-trifluoromethyl-benzyl]-amino}-pyrimidin-5-yloxy)-butyric acid sodium salt
CID 25218231
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-2-methyl-6-propan-2-ylpyridin-4-yl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 25218372
1-[4,4-Bis(4-fluorophenyl)butyl]-4-(3-methoxy-2-pyridinyl)piperazine
CID 53808158
1-[4,4-Bis(4-fluorophenyl)butyl]-4-(3-ethoxy-2-pyridinyl)piperazine
CID 53982195
1-[4,4-Bis(4-fluorophenyl)butyl]-4-(3-propan-2-yloxy-2-pyridinyl)piperazine
CID 54035106
1-[4,4-Bis(4-fluorophenyl)butyl]-4-(3-cyclohexyloxy-2-pyridinyl)piperazine
CID 54219234

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal?
The IUPAC name of 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal (CID 88871805) is 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal.
What is the SMILES notation for 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal?
The canonical SMILES for 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal is Cc1ccc(-c2cc(C(C)C)ccc2C)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(OCCCC=O)cn2)c1.
What is the InChIKey of 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal?
The InChIKey is ZQZZRRUFHLNAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F6N2O2/c1-23(2)27-9-8-25(4)33(18-27)32-11-7-24(3)15-28(32)22-44(34-12-10-31(20-43-34)46-14-6-5-13-45)21-26-16-29(35(37,38)39)19-30(17-26)36(40,41)42/h7-13,15-20,23H,5-6,14,21-22H2,1-4H3.
What are the key properties of 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal?
4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal has a molecular weight of 642.68 g/mol, XLogP of 10.09, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal is sourced from PubChem (CID 88871805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).