2-[4-[1-[[4-chloro-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]-4-fluorobenzoic acid

C23H16ClF6N3O3 — CID 10324760

IUPAC2-[4-[1-[[4-chloro-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]-4-fluorobenzoic acid
SMILESCC(Nc1nccc(Cl)c1NC(=O)C(F)(F)C(F)(F)F)c1ccc(-c2cc(F)ccc2C(=O)O)cc1
InChIInChI=1S/C23H16ClF6N3O3/c1-11(12-2-4-13(5-3-12)16-10-14(25)6-7-15(16)20(34)35)32-19-18(17(24)8-9-31-19)33-21(36)22(26,27)23(28,29)30/h2-11H,1H3,(H,31,32)(H,33,36)(H,34,35)
InChIKeyGFHCMODNWCGOQJ-UHFFFAOYSA-N
MW531.84 g/mol
LogP6.55
Rot. Bonds7

About 2-[4-[1-[[4-chloro-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]-4-fluorobenzoic acid

2-[4-[1-[[4-chloro-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]-4-fluorobenzoic acid (PubChem CID 10324760) has the molecular formula C23H16ClF6N3O3 and a molecular weight of 531.84 g/mol. Its IUPAC name is 2-[4-[1-[[4-chloro-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[4-[1-[[4-chloro-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]-4-fluorobenzoic acid
PubChem CID10324760
Molecular FormulaC23H16ClF6N3O3
Molecular Weight531.84 g/mol
Exact Mass531.08
IUPAC Name2-[4-[1-[[4-chloro-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]-4-fluorobenzoic acid
SMILESCC(Nc1nccc(Cl)c1NC(=O)C(F)(F)C(F)(F)F)c1ccc(-c2cc(F)ccc2C(=O)O)cc1
InChIInChI=1S/C23H16ClF6N3O3/c1-11(12-2-4-13(5-3-12)16-10-14(25)6-7-15(16)20(34)35)32-19-18(17(24)8-9-31-19)33-21(36)22(26,27)23(28,29)30/h2-11H,1H3,(H,31,32)(H,33,36)(H,34,35)
InChIKeyGFHCMODNWCGOQJ-UHFFFAOYSA-N
XLogP6.55
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.84
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-[2-[1-[4-(2-cyano-5-methylphenyl)phenyl]ethylamino]-4-methyl-3-pyridinyl]-2,2,3,3,3-pentafluoropropanamide
CID 10096994
N-[4-chloro-2-[1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide
CID 10075786
N-[4-chloro-2-[[(1R)-1-[4-(2-cyano-3-fluorophenyl)phenyl]ethyl]amino]-3-pyridinyl]-2-cyanoacetamide
CID 11259064
N-[2-[1-[4-(2,3-dichlorophenyl)phenyl]ethylamino]-4-methyl-3-pyridinyl]-3,3,3-trifluoropropanamide
CID 10050911
4-[1-[[8-[4-fluoro-2-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
CID 145013892
3-fluoro-2-[1-(4-methoxyphenyl)ethylamino]pyridine-4-carboxylic acid
CID 105382448
methyl 4-[(1S)-1-[[8-(2-chloro-4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
CID 118888165
4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid
CID 175076367
N-[2-[1-[4-(2-chloro-3-fluorophenyl)phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide
CID 10366575
4-[(1S)-1-[[4-chloro-8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
CID 145013893
2-[1-(3-chlorophenyl)ethylamino]pyridine-3-carboxylic acid
CID 60655016
6-chloro-4-(4-fluorophenyl)pyridine-3-carboxylic acid
CID 23502836

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[[4-chloro-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[4-[1-[[4-chloro-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]-4-fluorobenzoic acid (CID 10324760) is 2-[4-[1-[[4-chloro-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[4-[1-[[4-chloro-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[4-[1-[[4-chloro-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]-4-fluorobenzoic acid is CC(Nc1nccc(Cl)c1NC(=O)C(F)(F)C(F)(F)F)c1ccc(-c2cc(F)ccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[1-[[4-chloro-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]-4-fluorobenzoic acid?
The InChIKey is GFHCMODNWCGOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF6N3O3/c1-11(12-2-4-13(5-3-12)16-10-14(25)6-7-15(16)20(34)35)32-19-18(17(24)8-9-31-19)33-21(36)22(26,27)23(28,29)30/h2-11H,1H3,(H,31,32)(H,33,36)(H,34,35).
What are the key properties of 2-[4-[1-[[4-chloro-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]-4-fluorobenzoic acid?
2-[4-[1-[[4-chloro-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]-4-fluorobenzoic acid has a molecular weight of 531.84 g/mol, XLogP of 6.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[[4-chloro-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]-4-fluorobenzoic acid is sourced from PubChem (CID 10324760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).