4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)propanamide;3-(4-hydroxyphenyl)propanoic acid

C62H54Cl4F9N7O9 — CID 158054560

IUPAC4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)propanamide;3-(4-hydroxyphenyl)propanoic acid
SMILESCNC(=O)c1cc(Cl)ccn1.CNC(=O)c1cc(Oc2ccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.Nc1ccc(Cl)c(C(F)(F)F)c1.O=C(CCc1ccc(O)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.O=C(O)CCc1ccc(O)cc1
InChIInChI=1S/C23H19ClF3N3O3.C16H13ClF3NO2.C9H10O3.C7H5ClF3N.C7H7ClN2O/c1-28-22(32)20-13-17(10-11-29-20)33-16-6-2-14(3-7-16)4-9-21(31)30-15-5-8-19(24)18(12-15)23(25,26)27;17-14-7-4-11(9-13(14)16(18,19)20)21-15(23)8-3-10-1-5-12(22)6-2-10;10-8-4-1-7(2-5-8)3-6-9(11)12;8-6-2-1-4(12)3-5(6)7(9,10)11;1-9-7(11)6-4-5(8)2-3-10-6/h2-3,5-8,10-13H,4,9H2,1H3,(H,28,32)(H,30,31);1-2,4-7,9,22H,3,8H2,(H,21,23);1-2,4-5,10H,3,6H2,(H,11,12);1-3H,12H2;2-4H,1H3,(H,9,11)
InChIKeyFJWPASUEJRTHLN-UHFFFAOYSA-N
MW1353.95 g/mol
LogP15.56
Rot. Bonds15

About 4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)propanamide;3-(4-hydroxyphenyl)propanoic acid

4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)propanamide;3-(4-hydroxyphenyl)propanoic acid (PubChem CID 158054560) has the molecular formula C62H54Cl4F9N7O9 and a molecular weight of 1353.95 g/mol. Its IUPAC name is 4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)propanamide;3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)propanamide;3-(4-hydroxyphenyl)propanoic acid
PubChem CID158054560
Molecular FormulaC62H54Cl4F9N7O9
Molecular Weight1353.95 g/mol
Exact Mass1351.26
IUPAC Name4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)propanamide;3-(4-hydroxyphenyl)propanoic acid
SMILESCNC(=O)c1cc(Cl)ccn1.CNC(=O)c1cc(Oc2ccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.Nc1ccc(Cl)c(C(F)(F)F)c1.O=C(CCc1ccc(O)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.O=C(O)CCc1ccc(O)cc1
InChIInChI=1S/C23H19ClF3N3O3.C16H13ClF3NO2.C9H10O3.C7H5ClF3N.C7H7ClN2O/c1-28-22(32)20-13-17(10-11-29-20)33-16-6-2-14(3-7-16)4-9-21(31)30-15-5-8-19(24)18(12-15)23(25,26)27;17-14-7-4-11(9-13(14)16(18,19)20)21-15(23)8-3-10-1-5-12(22)6-2-10;10-8-4-1-7(2-5-8)3-6-9(11)12;8-6-2-1-4(12)3-5(6)7(9,10)11;1-9-7(11)6-4-5(8)2-3-10-6/h2-3,5-8,10-13H,4,9H2,1H3,(H,28,32)(H,30,31);1-2,4-7,9,22H,3,8H2,(H,21,23);1-2,4-5,10H,3,6H2,(H,11,12);1-3H,12H2;2-4H,1H3,(H,9,11)
InChIKeyFJWPASUEJRTHLN-UHFFFAOYSA-N
XLogP15.56
TPSA255.19 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001353.95
LogP ≤ 515.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)propanamide;3-(4-hydroxyphenyl)propanoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)propanamide;3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)propanamide;3-(4-hydroxyphenyl)propanoic acid (CID 158054560) is 4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)propanamide;3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)propanamide;3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)propanamide;3-(4-hydroxyphenyl)propanoic acid is CNC(=O)c1cc(Cl)ccn1.CNC(=O)c1cc(Oc2ccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.Nc1ccc(Cl)c(C(F)(F)F)c1.O=C(CCc1ccc(O)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.O=C(O)CCc1ccc(O)cc1.
What is the InChIKey of 4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)propanamide;3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is FJWPASUEJRTHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O3.C16H13ClF3NO2.C9H10O3.C7H5ClF3N.C7H7ClN2O/c1-28-22(32)20-13-17(10-11-29-20)33-16-6-2-14(3-7-16)4-9-21(31)30-15-5-8-19(24)18(12-15)23(25,26)27;17-14-7-4-11(9-13(14)16(18,19)20)21-15(23)8-3-10-1-5-12(22)6-2-10;10-8-4-1-7(2-5-8)3-6-9(11)12;8-6-2-1-4(12)3-5(6)7(9,10)11;1-9-7(11)6-4-5(8)2-3-10-6/h2-3,5-8,10-13H,4,9H2,1H3,(H,28,32)(H,30,31);1-2,4-7,9,22H,3,8H2,(H,21,23);1-2,4-5,10H,3,6H2,(H,11,12);1-3H,12H2;2-4H,1H3,(H,9,11).
What are the key properties of 4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)propanamide;3-(4-hydroxyphenyl)propanoic acid?
4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)propanamide;3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 1353.95 g/mol, XLogP of 15.56, 15 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)propanamide;3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 158054560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).