3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid

C30H33F3N2O4 — CID 59729406

IUPAC3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1ccc(OC(CCC(C)(C)C)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C30H33F3N2O4/c1-19(17-27(36)37)35-28(38)21-7-12-24(13-8-21)39-26(15-16-29(2,3)4)22-9-14-25(34-18-22)20-5-10-23(11-6-20)30(31,32)33/h5-14,18-19,26H,15-17H2,1-4H3,(H,35,38)(H,36,37)
InChIKeyHISNZWHWJCUDAY-UHFFFAOYSA-N
MW542.60 g/mol
LogP7.31
Rot. Bonds10

About 3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid

3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid (PubChem CID 59729406) has the molecular formula C30H33F3N2O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is 3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid
PubChem CID59729406
Molecular FormulaC30H33F3N2O4
Molecular Weight542.60 g/mol
Exact Mass542.24
IUPAC Name3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1ccc(OC(CCC(C)(C)C)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C30H33F3N2O4/c1-19(17-27(36)37)35-28(38)21-7-12-24(13-8-21)39-26(15-16-29(2,3)4)22-9-14-25(34-18-22)20-5-10-23(11-6-20)30(31,32)33/h5-14,18-19,26H,15-17H2,1-4H3,(H,35,38)(H,36,37)
InChIKeyHISNZWHWJCUDAY-UHFFFAOYSA-N
XLogP7.31
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid?
The IUPAC name of 3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid (CID 59729406) is 3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid?
The canonical SMILES for 3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)c1ccc(OC(CCC(C)(C)C)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1.
What is the InChIKey of 3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid?
The InChIKey is HISNZWHWJCUDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N2O4/c1-19(17-27(36)37)35-28(38)21-7-12-24(13-8-21)39-26(15-16-29(2,3)4)22-9-14-25(34-18-22)20-5-10-23(11-6-20)30(31,32)33/h5-14,18-19,26H,15-17H2,1-4H3,(H,35,38)(H,36,37).
What are the key properties of 3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid?
3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid has a molecular weight of 542.60 g/mol, XLogP of 7.31, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid is sourced from PubChem (CID 59729406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).