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

C37H38F6N2O2 — CID 88871806

IUPAC4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal
SMILESCc1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(OCCCC=O)cn2)c(-c2cc(C(C)C)ccc2C)cc1C
InChIInChI=1S/C37H38F6N2O2/c1-23(2)28-9-8-24(3)33(18-28)34-15-26(5)25(4)14-29(34)22-45(35-11-10-32(20-44-35)47-13-7-6-12-46)21-27-16-30(36(38,39)40)19-31(17-27)37(41,42)43/h8-12,14-20,23H,6-7,13,21-22H2,1-5H3
InChIKeyYOPUNLQKTFLFRH-UHFFFAOYSA-N
MW656.71 g/mol
LogP10.40
Rot. Bonds12

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

4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal (PubChem CID 88871806) has the molecular formula C37H38F6N2O2 and a molecular weight of 656.71 g/mol. Its IUPAC name is 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethyl-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-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal
PubChem CID88871806
Molecular FormulaC37H38F6N2O2
Molecular Weight656.71 g/mol
Exact Mass656.28
IUPAC Name4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal
SMILESCc1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(OCCCC=O)cn2)c(-c2cc(C(C)C)ccc2C)cc1C
InChIInChI=1S/C37H38F6N2O2/c1-23(2)28-9-8-24(3)33(18-28)34-15-26(5)25(4)14-29(34)22-45(35-11-10-32(20-44-35)47-13-7-6-12-46)21-27-16-30(36(38,39)40)19-31(17-27)37(41,42)43/h8-12,14-20,23H,6-7,13,21-22H2,1-5H3
InChIKeyYOPUNLQKTFLFRH-UHFFFAOYSA-N
XLogP10.40
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.71
LogP ≤ 510.40
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'}

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

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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-[[4,5-dimethyl-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-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal (CID 88871806) is 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethyl-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-[[4,5-dimethyl-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-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal is Cc1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(OCCCC=O)cn2)c(-c2cc(C(C)C)ccc2C)cc1C.
What is the InChIKey of 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal?
The InChIKey is YOPUNLQKTFLFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F6N2O2/c1-23(2)28-9-8-24(3)33(18-28)34-15-26(5)25(4)14-29(34)22-45(35-11-10-32(20-44-35)47-13-7-6-12-46)21-27-16-30(36(38,39)40)19-31(17-27)37(41,42)43/h8-12,14-20,23H,6-7,13,21-22H2,1-5H3.
What are the key properties of 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal?
4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal has a molecular weight of 656.71 g/mol, XLogP of 10.40, 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-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal is sourced from PubChem (CID 88871806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).