N-[4-[4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide

C24H21F3N4O5S — CID 118233851

IUPACN-[4-[4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
SMILESCS(=O)(=O)c1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H21F3N4O5S/c1-37(34,35)20-11-15(24(25,26)27)10-17(12-20)30-23(33)29-16-4-6-18(7-5-16)36-19-8-9-28-21(13-19)31-22(32)14-2-3-14/h4-14H,2-3H2,1H3,(H,28,31,32)(H2,29,30,33)
InChIKeyALVYZBFXDIJQLR-UHFFFAOYSA-N
MW534.52 g/mol
LogP5.29
Rot. Bonds7

About N-[4-[4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide

N-[4-[4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 118233851) has the molecular formula C24H21F3N4O5S and a molecular weight of 534.52 g/mol. Its IUPAC name is N-[4-[4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
PubChem CID118233851
Molecular FormulaC24H21F3N4O5S
Molecular Weight534.52 g/mol
Exact Mass534.12
IUPAC NameN-[4-[4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
SMILESCS(=O)(=O)c1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H21F3N4O5S/c1-37(34,35)20-11-15(24(25,26)27)10-17(12-20)30-23(33)29-16-4-6-18(7-5-16)36-19-8-9-28-21(13-19)31-22(32)14-2-3-14/h4-14H,2-3H2,1H3,(H,28,31,32)(H2,29,30,33)
InChIKeyALVYZBFXDIJQLR-UHFFFAOYSA-N
XLogP5.29
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.52
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide (CID 118233851) is N-[4-[4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide is CS(=O)(=O)c1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[4-[4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is ALVYZBFXDIJQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O5S/c1-37(34,35)20-11-15(24(25,26)27)10-17(12-20)30-23(33)29-16-4-6-18(7-5-16)36-19-8-9-28-21(13-19)31-22(32)14-2-3-14/h4-14H,2-3H2,1H3,(H,28,31,32)(H2,29,30,33).
What are the key properties of N-[4-[4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
N-[4-[4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 534.52 g/mol, XLogP of 5.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 118233851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).