N-[7-cyano-6-[4-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

C26H17F4N5O3S — CID 46222580

IUPACN-[7-cyano-6-[4-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESN#Cc1c(Oc2ccc(F)c(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIInChI=1S/C26H17F4N5O3S/c27-18-8-7-16(11-20(18)33-24(37)32-15-5-3-14(4-6-15)26(28,29)30)38-21-10-9-19-22(17(21)12-31)39-25(34-19)35-23(36)13-1-2-13/h3-11,13H,1-2H2,(H2,32,33,37)(H,34,35,36)
InChIKeyYMMZSUHTTYMCQY-UHFFFAOYSA-N
MW555.51 g/mol
LogP7.11
Rot. Bonds6

About N-[7-cyano-6-[4-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

N-[7-cyano-6-[4-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (PubChem CID 46222580) has the molecular formula C26H17F4N5O3S and a molecular weight of 555.51 g/mol. Its IUPAC name is N-[7-cyano-6-[4-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-cyano-6-[4-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
PubChem CID46222580
Molecular FormulaC26H17F4N5O3S
Molecular Weight555.51 g/mol
Exact Mass555.10
IUPAC NameN-[7-cyano-6-[4-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESN#Cc1c(Oc2ccc(F)c(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIInChI=1S/C26H17F4N5O3S/c27-18-8-7-16(11-20(18)33-24(37)32-15-5-3-14(4-6-15)26(28,29)30)38-21-10-9-19-22(17(21)12-31)39-25(34-19)35-23(36)13-1-2-13/h3-11,13H,1-2H2,(H2,32,33,37)(H,34,35,36)
InChIKeyYMMZSUHTTYMCQY-UHFFFAOYSA-N
XLogP7.11
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.51
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-cyano-6-[4-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[7-cyano-6-[4-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (CID 46222580) is N-[7-cyano-6-[4-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[7-cyano-6-[4-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[7-cyano-6-[4-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is N#Cc1c(Oc2ccc(F)c(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)ccc2nc(NC(=O)C3CC3)sc12.
What is the InChIKey of N-[7-cyano-6-[4-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is YMMZSUHTTYMCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4N5O3S/c27-18-8-7-16(11-20(18)33-24(37)32-15-5-3-14(4-6-15)26(28,29)30)38-21-10-9-19-22(17(21)12-31)39-25(34-19)35-23(36)13-1-2-13/h3-11,13H,1-2H2,(H2,32,33,37)(H,34,35,36).
What are the key properties of N-[7-cyano-6-[4-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
N-[7-cyano-6-[4-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 555.51 g/mol, XLogP of 7.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-cyano-6-[4-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 46222580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).