4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid

C35H38F3N3O3 — CID 70641948

IUPAC4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid
SMILESCc1cc(CN(Cc2cc(C)ccc2-c2nc(C(C)C)ccc2C)c2ccc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C35H38F3N3O3/c1-22(2)31-12-9-25(5)34(40-31)30-11-8-23(3)16-27(30)21-41(20-26-15-24(4)17-28(18-26)35(36,37)38)32-13-10-29(19-39-32)44-14-6-7-33(42)43/h8-13,15-19,22H,6-7,14,20-21H2,1-5H3,(H,42,43)
InChIKeyCZJBXVLBSAMMBV-UHFFFAOYSA-N
MW605.70 g/mol
LogP8.66
Rot. Bonds12

About 4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid

4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid (PubChem CID 70641948) has the molecular formula C35H38F3N3O3 and a molecular weight of 605.70 g/mol. Its IUPAC name is 4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid
PubChem CID70641948
Molecular FormulaC35H38F3N3O3
Molecular Weight605.70 g/mol
Exact Mass605.29
IUPAC Name4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid
SMILESCc1cc(CN(Cc2cc(C)ccc2-c2nc(C(C)C)ccc2C)c2ccc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C35H38F3N3O3/c1-22(2)31-12-9-25(5)34(40-31)30-11-8-23(3)16-27(30)21-41(20-26-15-24(4)17-28(18-26)35(36,37)38)32-13-10-29(19-39-32)44-14-6-7-33(42)43/h8-13,15-19,22H,6-7,14,20-21H2,1-5H3,(H,42,43)
InChIKeyCZJBXVLBSAMMBV-UHFFFAOYSA-N
XLogP8.66
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.70
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid?
The IUPAC name of 4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid (CID 70641948) is 4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid.
What is the SMILES notation for 4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid?
The canonical SMILES for 4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid is Cc1cc(CN(Cc2cc(C)ccc2-c2nc(C(C)C)ccc2C)c2ccc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid?
The InChIKey is CZJBXVLBSAMMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N3O3/c1-22(2)31-12-9-25(5)34(40-31)30-11-8-23(3)16-27(30)21-41(20-26-15-24(4)17-28(18-26)35(36,37)38)32-13-10-29(19-39-32)44-14-6-7-33(42)43/h8-13,15-19,22H,6-7,14,20-21H2,1-5H3,(H,42,43).
What are the key properties of 4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid?
4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid has a molecular weight of 605.70 g/mol, XLogP of 8.66, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid is sourced from PubChem (CID 70641948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).