2-[4-[[(E)-3-[4-[3-(methylcarbamoylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]acetic acid

C27H21F6N3O4S — CID 59006766

IUPAC2-[4-[[(E)-3-[4-[3-(methylcarbamoylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]acetic acid
SMILESCNC(=O)Nc1cccc(Sc2ccc(/C=C/C(=O)Nc3ccc(CC(=O)O)cc3)c(C(F)(F)F)c2C(F)(F)F)c1
InChIInChI=1S/C27H21F6N3O4S/c1-34-25(40)36-18-3-2-4-19(14-18)41-20-11-7-16(23(26(28,29)30)24(20)27(31,32)33)8-12-21(37)35-17-9-5-15(6-10-17)13-22(38)39/h2-12,14H,13H2,1H3,(H,35,37)(H,38,39)(H2,34,36,40)/b12-8+
InChIKeyMWUCRMMFLYYMEC-XYOKQWHBSA-N
MW597.54 g/mol
LogP6.91
Rot. Bonds8

About 2-[4-[[(E)-3-[4-[3-(methylcarbamoylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]acetic acid

2-[4-[[(E)-3-[4-[3-(methylcarbamoylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]acetic acid (PubChem CID 59006766) has the molecular formula C27H21F6N3O4S and a molecular weight of 597.54 g/mol. Its IUPAC name is 2-[4-[[(E)-3-[4-[3-(methylcarbamoylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(E)-3-[4-[3-(methylcarbamoylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]acetic acid
PubChem CID59006766
Molecular FormulaC27H21F6N3O4S
Molecular Weight597.54 g/mol
Exact Mass597.12
IUPAC Name2-[4-[[(E)-3-[4-[3-(methylcarbamoylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]acetic acid
SMILESCNC(=O)Nc1cccc(Sc2ccc(/C=C/C(=O)Nc3ccc(CC(=O)O)cc3)c(C(F)(F)F)c2C(F)(F)F)c1
InChIInChI=1S/C27H21F6N3O4S/c1-34-25(40)36-18-3-2-4-19(14-18)41-20-11-7-16(23(26(28,29)30)24(20)27(31,32)33)8-12-21(37)35-17-9-5-15(6-10-17)13-22(38)39/h2-12,14H,13H2,1H3,(H,35,37)(H,38,39)(H2,34,36,40)/b12-8+
InChIKeyMWUCRMMFLYYMEC-XYOKQWHBSA-N
XLogP6.91
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.54
LogP ≤ 56.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(E)-3-[4-[3-(methylcarbamoylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(E)-3-[4-[3-(methylcarbamoylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]acetic acid (CID 59006766) is 2-[4-[[(E)-3-[4-[3-(methylcarbamoylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(E)-3-[4-[3-(methylcarbamoylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(E)-3-[4-[3-(methylcarbamoylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]acetic acid is CNC(=O)Nc1cccc(Sc2ccc(/C=C/C(=O)Nc3ccc(CC(=O)O)cc3)c(C(F)(F)F)c2C(F)(F)F)c1.
What is the InChIKey of 2-[4-[[(E)-3-[4-[3-(methylcarbamoylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]acetic acid?
The InChIKey is MWUCRMMFLYYMEC-XYOKQWHBSA-N. The full InChI is InChI=1S/C27H21F6N3O4S/c1-34-25(40)36-18-3-2-4-19(14-18)41-20-11-7-16(23(26(28,29)30)24(20)27(31,32)33)8-12-21(37)35-17-9-5-15(6-10-17)13-22(38)39/h2-12,14H,13H2,1H3,(H,35,37)(H,38,39)(H2,34,36,40)/b12-8+.
What are the key properties of 2-[4-[[(E)-3-[4-[3-(methylcarbamoylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]acetic acid?
2-[4-[[(E)-3-[4-[3-(methylcarbamoylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]acetic acid has a molecular weight of 597.54 g/mol, XLogP of 6.91, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(E)-3-[4-[3-(methylcarbamoylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 59006766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).