4-[4-[[3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

C27H20ClF3N4O5S — CID 11699995

IUPAC4-[4-[[3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(-c4cc(S(=O)(=O)C(F)(F)F)ccc4Cl)c3)cc2)ccn1
InChIInChI=1S/C27H20ClF3N4O5S/c1-32-25(36)24-14-20(11-12-33-24)40-19-7-5-17(6-8-19)34-26(37)35-18-4-2-3-16(13-18)22-15-21(9-10-23(22)28)41(38,39)27(29,30)31/h2-15H,1H3,(H,32,36)(H2,34,35,37)
InChIKeyPSGDRSCGIABXHU-UHFFFAOYSA-N
MW604.99 g/mol
LogP6.49
Rot. Bonds7

About 4-[4-[[3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 11699995) has the molecular formula C27H20ClF3N4O5S and a molecular weight of 604.99 g/mol. Its IUPAC name is 4-[4-[[3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID11699995
Molecular FormulaC27H20ClF3N4O5S
Molecular Weight604.99 g/mol
Exact Mass604.08
IUPAC Name4-[4-[[3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(-c4cc(S(=O)(=O)C(F)(F)F)ccc4Cl)c3)cc2)ccn1
InChIInChI=1S/C27H20ClF3N4O5S/c1-32-25(36)24-14-20(11-12-33-24)40-19-7-5-17(6-8-19)34-26(37)35-18-4-2-3-16(13-18)22-15-21(9-10-23(22)28)41(38,39)27(29,30)31/h2-15H,1H3,(H,32,36)(H2,34,35,37)
InChIKeyPSGDRSCGIABXHU-UHFFFAOYSA-N
XLogP6.49
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.99
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(3-chlorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 118002051
4-[4-[(3-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 131953290
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;naphthalene-1,5-disulfonic acid
CID 53258874
N-methyl-4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 131953278
N-methyl-4-[4-[[3-(2,3,3-trifluorobutan-2-yl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 157417733
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;ethane;ethenylphosphane
CID 143776464
4-[4-[(2-chloro-6-methylphenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 139036241
N-methyl-4-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 23634270
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-[(3-cyanophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 118002070
4-[3-[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]hydrazinyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 11306141

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (CID 11699995) is 4-[4-[[3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(-c4cc(S(=O)(=O)C(F)(F)F)ccc4Cl)c3)cc2)ccn1.
What is the InChIKey of 4-[4-[[3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is PSGDRSCGIABXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N4O5S/c1-32-25(36)24-14-20(11-12-33-24)40-19-7-5-17(6-8-19)34-26(37)35-18-4-2-3-16(13-18)22-15-21(9-10-23(22)28)41(38,39)27(29,30)31/h2-15H,1H3,(H,32,36)(H2,34,35,37).
What are the key properties of 4-[4-[[3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 604.99 g/mol, XLogP of 6.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 11699995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).