4-amino-3-fluorophenol;4-(4-amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;4-chloro-N-methylpyridine-2-carboxamide;bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide)

C76H58Cl4F13N15O11 — CID 157274220

IUPAC4-amino-3-fluorophenol;4-(4-amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;4-chloro-N-methylpyridine-2-carboxamide;bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide)
SMILESCNC(=O)c1cc(Cl)ccn1.CNC(=O)c1cc(Oc2ccc(N)c(F)c2)ccn1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.Nc1ccc(O)cc1F.O=C=Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/2C21H15ClF4N4O3.C13H12FN3O2.C8H3ClF3NO.C7H7ClN2O.C6H6FNO/c2*1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26;1-16-13(18)12-7-9(4-5-17-12)19-8-2-3-11(15)10(14)6-8;9-7-2-1-5(13-4-14)3-6(7)8(10,11)12;1-9-7(11)6-4-5(8)2-3-10-6;7-5-3-4(9)1-2-6(5)8/h2*2-10H,1H3,(H,27,31)(H2,29,30,32);2-7H,15H2,1H3,(H,16,18);1-3H;2-4H,1H3,(H,9,11);1-3,9H,8H2
InChIKeyAYXAVKFJTYDCNW-UHFFFAOYSA-N
MW1746.18 g/mol
LogP18.87
Rot. Bonds15

About 4-amino-3-fluorophenol;4-(4-amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;4-chloro-N-methylpyridine-2-carboxamide;bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide)

4-amino-3-fluorophenol;4-(4-amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;4-chloro-N-methylpyridine-2-carboxamide;bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide) (PubChem CID 157274220) has the molecular formula C76H58Cl4F13N15O11 and a molecular weight of 1746.18 g/mol. Its IUPAC name is 4-amino-3-fluorophenol;4-(4-amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;4-chloro-N-methylpyridine-2-carboxamide;bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide).

Molecular Properties

Compound Name4-amino-3-fluorophenol;4-(4-amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;4-chloro-N-methylpyridine-2-carboxamide;bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide)
PubChem CID157274220
Molecular FormulaC76H58Cl4F13N15O11
Molecular Weight1746.18 g/mol
Exact Mass1743.30
IUPAC Name4-amino-3-fluorophenol;4-(4-amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;4-chloro-N-methylpyridine-2-carboxamide;bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide)
SMILESCNC(=O)c1cc(Cl)ccn1.CNC(=O)c1cc(Oc2ccc(N)c(F)c2)ccn1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.Nc1ccc(O)cc1F.O=C=Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/2C21H15ClF4N4O3.C13H12FN3O2.C8H3ClF3NO.C7H7ClN2O.C6H6FNO/c2*1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26;1-16-13(18)12-7-9(4-5-17-12)19-8-2-3-11(15)10(14)6-8;9-7-2-1-5(13-4-14)3-6(7)8(10,11)12;1-9-7(11)6-4-5(8)2-3-10-6;7-5-3-4(9)1-2-6(5)8/h2*2-10H,1H3,(H,27,31)(H2,29,30,32);2-7H,15H2,1H3,(H,16,18);1-3H;2-4H,1H3,(H,9,11);1-3,9H,8H2
InChIKeyAYXAVKFJTYDCNW-UHFFFAOYSA-N
XLogP18.87
TPSA379.61 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001746.18
LogP ≤ 518.87
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 4-amino-3-fluorophenol;4-(4-amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;4-chloro-N-methylpyridine-2-carboxamide;bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide) with MolForge

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4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)phenoxy)-N-(pyridin-3-yl)picolinamide
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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-fluorophenol;4-(4-amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;4-chloro-N-methylpyridine-2-carboxamide;bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide)?
The IUPAC name of 4-amino-3-fluorophenol;4-(4-amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;4-chloro-N-methylpyridine-2-carboxamide;bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide) (CID 157274220) is 4-amino-3-fluorophenol;4-(4-amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;4-chloro-N-methylpyridine-2-carboxamide;bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide).
What is the SMILES notation for 4-amino-3-fluorophenol;4-(4-amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;4-chloro-N-methylpyridine-2-carboxamide;bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide)?
The canonical SMILES for 4-amino-3-fluorophenol;4-(4-amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;4-chloro-N-methylpyridine-2-carboxamide;bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide) is CNC(=O)c1cc(Cl)ccn1.CNC(=O)c1cc(Oc2ccc(N)c(F)c2)ccn1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.Nc1ccc(O)cc1F.O=C=Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-amino-3-fluorophenol;4-(4-amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;4-chloro-N-methylpyridine-2-carboxamide;bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide)?
The InChIKey is AYXAVKFJTYDCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H15ClF4N4O3.C13H12FN3O2.C8H3ClF3NO.C7H7ClN2O.C6H6FNO/c2*1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26;1-16-13(18)12-7-9(4-5-17-12)19-8-2-3-11(15)10(14)6-8;9-7-2-1-5(13-4-14)3-6(7)8(10,11)12;1-9-7(11)6-4-5(8)2-3-10-6;7-5-3-4(9)1-2-6(5)8/h2*2-10H,1H3,(H,27,31)(H2,29,30,32);2-7H,15H2,1H3,(H,16,18);1-3H;2-4H,1H3,(H,9,11);1-3,9H,8H2.
What are the key properties of 4-amino-3-fluorophenol;4-(4-amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;4-chloro-N-methylpyridine-2-carboxamide;bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide)?
4-amino-3-fluorophenol;4-(4-amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;4-chloro-N-methylpyridine-2-carboxamide;bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide) has a molecular weight of 1746.18 g/mol, XLogP of 18.87, 15 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-fluorophenol;4-(4-amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;4-chloro-N-methylpyridine-2-carboxamide;bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide) is sourced from PubChem (CID 157274220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).