3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylic acid;4-methylbenzenesulfonic acid

C27H21ClF3N3O7S — CID 162316382

IUPAC3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(Nc1ccc(Oc2cccnc2C(=O)O)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H13ClF3N3O4.C7H8O3S/c21-15-8-5-12(10-14(15)20(22,23)24)27-19(30)26-11-3-6-13(7-4-11)31-16-2-1-9-25-17(16)18(28)29;1-6-2-4-7(5-3-6)11(8,9)10/h1-10H,(H,28,29)(H2,26,27,30);2-5H,1H3,(H,8,9,10)
InChIKeyYETBLVLZLMXZPV-UHFFFAOYSA-N
MW623.99 g/mol
LogP7.13
Rot. Bonds6

About 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylic acid;4-methylbenzenesulfonic acid

3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylic acid;4-methylbenzenesulfonic acid (PubChem CID 162316382) has the molecular formula C27H21ClF3N3O7S and a molecular weight of 623.99 g/mol. Its IUPAC name is 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylic acid;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylic acid;4-methylbenzenesulfonic acid
PubChem CID162316382
Molecular FormulaC27H21ClF3N3O7S
Molecular Weight623.99 g/mol
Exact Mass623.07
IUPAC Name3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(Nc1ccc(Oc2cccnc2C(=O)O)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H13ClF3N3O4.C7H8O3S/c21-15-8-5-12(10-14(15)20(22,23)24)27-19(30)26-11-3-6-13(7-4-11)31-16-2-1-9-25-17(16)18(28)29;1-6-2-4-7(5-3-6)11(8,9)10/h1-10H,(H,28,29)(H2,26,27,30);2-5H,1H3,(H,8,9,10)
InChIKeyYETBLVLZLMXZPV-UHFFFAOYSA-N
XLogP7.13
TPSA154.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.99
LogP ≤ 57.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyrimidine-2-carboxamide;4-methylbenzenesulfonic acid
CID 87074850
bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);ethanol;methane;bis(4-methylbenzenesulfonic acid);molecular iodine;hydrate
CID 161352832
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid
CID 71496641
3-chloro-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 71542471
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate
CID 19433252
1-[4-(4-chloropyrimidin-2-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 91587376
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(6-methoxyquinolin-4-yl)oxyphenyl]urea
CID 46198423
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-methylphenoxy)methyl]urea
CID 108892905
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethylpyridine-2-carboxylic acid
CID 158424929
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;naphthalene-1,5-disulfonic acid
CID 53258874
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 58659336
5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1-methylpyrrole-3-carboxylic acid
CID 71295721

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylic acid;4-methylbenzenesulfonic acid?
The IUPAC name of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylic acid;4-methylbenzenesulfonic acid (CID 162316382) is 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylic acid;4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylic acid;4-methylbenzenesulfonic acid?
The canonical SMILES for 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylic acid;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.O=C(Nc1ccc(Oc2cccnc2C(=O)O)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylic acid;4-methylbenzenesulfonic acid?
The InChIKey is YETBLVLZLMXZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O4.C7H8O3S/c21-15-8-5-12(10-14(15)20(22,23)24)27-19(30)26-11-3-6-13(7-4-11)31-16-2-1-9-25-17(16)18(28)29;1-6-2-4-7(5-3-6)11(8,9)10/h1-10H,(H,28,29)(H2,26,27,30);2-5H,1H3,(H,8,9,10).
What are the key properties of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylic acid;4-methylbenzenesulfonic acid?
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylic acid;4-methylbenzenesulfonic acid has a molecular weight of 623.99 g/mol, XLogP of 7.13, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylic acid;4-methylbenzenesulfonic acid is sourced from PubChem (CID 162316382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).