4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid

C44H33ClF6N8O5 — CID 157256141

IUPAC4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1nc(CC3CC3)ncc12
InChIInChI=1S/C23H17F3N4O2.C21H16ClF3N4O3/c24-23(25,26)14-2-1-3-15(10-14)28-21-20-17(11-27-19(30-20)8-12-4-5-12)16-7-6-13(22(31)32)9-18(16)29-21;1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h1-3,6-7,9-12H,4-5,8H2,(H,28,29)(H,31,32);2-11H,1H3,(H,26,30)(H2,28,29,31)
InChIKeyAWXKYNURWDSBLZ-UHFFFAOYSA-N
MW903.24 g/mol
LogP11.14
Rot. Bonds10

About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 157256141) has the molecular formula C44H33ClF6N8O5 and a molecular weight of 903.24 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID157256141
Molecular FormulaC44H33ClF6N8O5
Molecular Weight903.24 g/mol
Exact Mass902.22
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1nc(CC3CC3)ncc12
InChIInChI=1S/C23H17F3N4O2.C21H16ClF3N4O3/c24-23(25,26)14-2-1-3-15(10-14)28-21-20-17(11-27-19(30-20)8-12-4-5-12)16-7-6-13(22(31)32)9-18(16)29-21;1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h1-3,6-7,9-12H,4-5,8H2,(H,28,29)(H,31,32);2-11H,1H3,(H,26,30)(H2,28,29,31)
InChIKeyAWXKYNURWDSBLZ-UHFFFAOYSA-N
XLogP11.14
TPSA180.35 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.24
LogP ≤ 511.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-chloro-3-(trifluoromethyl)anilino]quinolin-6-yl]oxy-N-methylpyridine-2-carboxamide
CID 155806044
6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]-1-piperidyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-(trifluoromethyl)-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]quinazolin-4-amine
CID 163201687
6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]-1-piperidyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;methyl 4-[4-[4-(trifluoromethyl)phenoxy]anilino]quinazoline-7-carboxylate
CID 163201742
6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]-1-piperidyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-methyl-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]quinazolin-4-amine
CID 163201790
4-[2-[4-chloro-3-(trifluoromethyl)anilino]quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide
CID 59254910
1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-N-cyclopropylbenzamide;ethane
CID 144829203
1-[5-(3-Chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 157449301
3-amino-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide;4,6-dichloropyrido[3,4-d]pyrimidine
CID 157569530
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 159276451
3-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]benzamide;morpholine;iodide
CID 161051415
4-Chloro-3-(trifluoromethyl)aniline;methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-2-carboxylate
CID 162622179
N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 25147531

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 157256141) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1nc(CC3CC3)ncc12.
What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is AWXKYNURWDSBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O2.C21H16ClF3N4O3/c24-23(25,26)14-2-1-3-15(10-14)28-21-20-17(11-27-19(30-20)8-12-4-5-12)16-7-6-13(22(31)32)9-18(16)29-21;1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h1-3,6-7,9-12H,4-5,8H2,(H,28,29)(H,31,32);2-11H,1H3,(H,26,30)(H2,28,29,31).
What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid?
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 903.24 g/mol, XLogP of 11.14, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-(cyclopropylmethyl)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 157256141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).