4-[2-[[4-chloro-3-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]butanoic acid

C27H22ClF3N2O4 — CID 68603050

IUPAC4-[2-[[4-chloro-3-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]butanoic acid
SMILESCC#Cc1cc(C(F)(F)F)ncc1-c1cc(C(=O)N(C)c2ccccc2OCCCC(=O)O)ccc1Cl
InChIInChI=1S/C27H22ClF3N2O4/c1-3-7-17-15-24(27(29,30)31)32-16-20(17)19-14-18(11-12-21(19)28)26(36)33(2)22-8-4-5-9-23(22)37-13-6-10-25(34)35/h4-5,8-9,11-12,14-16H,6,10,13H2,1-2H3,(H,34,35)
InChIKeyNDARGMCQJKFTCD-UHFFFAOYSA-N
MW530.93 g/mol
LogP6.31
Rot. Bonds8

About 4-[2-[[4-chloro-3-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]butanoic acid

4-[2-[[4-chloro-3-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]butanoic acid (PubChem CID 68603050) has the molecular formula C27H22ClF3N2O4 and a molecular weight of 530.93 g/mol. Its IUPAC name is 4-[2-[[4-chloro-3-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[4-chloro-3-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]butanoic acid
PubChem CID68603050
Molecular FormulaC27H22ClF3N2O4
Molecular Weight530.93 g/mol
Exact Mass530.12
IUPAC Name4-[2-[[4-chloro-3-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]butanoic acid
SMILESCC#Cc1cc(C(F)(F)F)ncc1-c1cc(C(=O)N(C)c2ccccc2OCCCC(=O)O)ccc1Cl
InChIInChI=1S/C27H22ClF3N2O4/c1-3-7-17-15-24(27(29,30)31)32-16-20(17)19-14-18(11-12-21(19)28)26(36)33(2)22-8-4-5-9-23(22)37-13-6-10-25(34)35/h4-5,8-9,11-12,14-16H,6,10,13H2,1-2H3,(H,34,35)
InChIKeyNDARGMCQJKFTCD-UHFFFAOYSA-N
XLogP6.31
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.93
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-[[4-chloro-3-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]butanoic acid with MolForge

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Related Compounds

3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid
CID 25159257
tert-butyl (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylate
CID 68604968
4-chloro-N-methyl-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethoxy]phenyl]benzamide
CID 146530767
1-(1-iodocyclohexyl)oxycarbonyloxyethyl 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoate
CID 68721513
4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-(2-methylsulfonylphenyl)benzamide
CID 68603129
3-[5-chloro-2-[(2-methoxyphenyl)methylcarbamoyl]-4-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]phenoxy]propanoic acid
CID 142789746
tert-butyl 2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 171803958
4-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methoxyphenyl]butanoic acid
CID 68602729
N-[2-(5-amino-5-oxopentoxy)phenyl]-4-chloro-3-(6-chloro-4-methyl-3-pyridinyl)-N-methylbenzamide
CID 141327327
4-chloro-N-[2-cyano-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide
CID 68603063
4-[2-[[4-chloro-3-(3-cyanocyclohepta[b]pyridin-2-yl)benzoyl]-methylamino]phenoxy]butanoic acid
CID 145491109
4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]phenyl]benzamide
CID 171803949

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-chloro-3-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[[4-chloro-3-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]butanoic acid (CID 68603050) is 4-[2-[[4-chloro-3-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[4-chloro-3-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[[4-chloro-3-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]butanoic acid is CC#Cc1cc(C(F)(F)F)ncc1-c1cc(C(=O)N(C)c2ccccc2OCCCC(=O)O)ccc1Cl.
What is the InChIKey of 4-[2-[[4-chloro-3-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]butanoic acid?
The InChIKey is NDARGMCQJKFTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N2O4/c1-3-7-17-15-24(27(29,30)31)32-16-20(17)19-14-18(11-12-21(19)28)26(36)33(2)22-8-4-5-9-23(22)37-13-6-10-25(34)35/h4-5,8-9,11-12,14-16H,6,10,13H2,1-2H3,(H,34,35).
What are the key properties of 4-[2-[[4-chloro-3-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]butanoic acid?
4-[2-[[4-chloro-3-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]butanoic acid has a molecular weight of 530.93 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-chloro-3-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]butanoic acid is sourced from PubChem (CID 68603050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).