19-chloro-N-(1-cyanocyclopropyl)-5-oxo-8-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide

C25H23ClF3N3O4 — CID 78140628

IUPAC19-chloro-N-(1-cyanocyclopropyl)-5-oxo-8-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide
SMILESN#CC1(NC(=O)C2Cc3ccc(c(Cl)c3)OCCCCOc3ccc(C(F)(F)F)cc3C(=O)N2)CC1
InChIInChI=1S/C25H23ClF3N3O4/c26-18-11-15-3-5-21(18)36-10-2-1-9-35-20-6-4-16(25(27,28)29)13-17(20)22(33)31-19(12-15)23(34)32-24(14-30)7-8-24/h3-6,11,13,19H,1-2,7-10,12H2,(H,31,33)(H,32,34)
InChIKeyZUFUBKDYWLLJME-UHFFFAOYSA-N
MW521.92 g/mol
LogP4.42
Rot. Bonds2

About 19-chloro-N-(1-cyanocyclopropyl)-5-oxo-8-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide

19-chloro-N-(1-cyanocyclopropyl)-5-oxo-8-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide (PubChem CID 78140628) has the molecular formula C25H23ClF3N3O4 and a molecular weight of 521.92 g/mol. Its IUPAC name is 19-chloro-N-(1-cyanocyclopropyl)-5-oxo-8-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide.

Molecular Properties

Compound Name19-chloro-N-(1-cyanocyclopropyl)-5-oxo-8-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide
PubChem CID78140628
Molecular FormulaC25H23ClF3N3O4
Molecular Weight521.92 g/mol
Exact Mass521.13
IUPAC Name19-chloro-N-(1-cyanocyclopropyl)-5-oxo-8-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide
SMILESN#CC1(NC(=O)C2Cc3ccc(c(Cl)c3)OCCCCOc3ccc(C(F)(F)F)cc3C(=O)N2)CC1
InChIInChI=1S/C25H23ClF3N3O4/c26-18-11-15-3-5-21(18)36-10-2-1-9-35-20-6-4-16(25(27,28)29)13-17(20)22(33)31-19(12-15)23(34)32-24(14-30)7-8-24/h3-6,11,13,19H,1-2,7-10,12H2,(H,31,33)(H,32,34)
InChIKeyZUFUBKDYWLLJME-UHFFFAOYSA-N
XLogP4.42
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.92
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 19-chloro-N-(1-cyanocyclopropyl)-5-oxo-8-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-chloro-N-(1-cyanocyclopropyl)-5-oxo-8-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide?
The IUPAC name of 19-chloro-N-(1-cyanocyclopropyl)-5-oxo-8-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide (CID 78140628) is 19-chloro-N-(1-cyanocyclopropyl)-5-oxo-8-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide.
What is the SMILES notation for 19-chloro-N-(1-cyanocyclopropyl)-5-oxo-8-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide?
The canonical SMILES for 19-chloro-N-(1-cyanocyclopropyl)-5-oxo-8-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide is N#CC1(NC(=O)C2Cc3ccc(c(Cl)c3)OCCCCOc3ccc(C(F)(F)F)cc3C(=O)N2)CC1.
What is the InChIKey of 19-chloro-N-(1-cyanocyclopropyl)-5-oxo-8-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide?
The InChIKey is ZUFUBKDYWLLJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O4/c26-18-11-15-3-5-21(18)36-10-2-1-9-35-20-6-4-16(25(27,28)29)13-17(20)22(33)31-19(12-15)23(34)32-24(14-30)7-8-24/h3-6,11,13,19H,1-2,7-10,12H2,(H,31,33)(H,32,34).
What are the key properties of 19-chloro-N-(1-cyanocyclopropyl)-5-oxo-8-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide?
19-chloro-N-(1-cyanocyclopropyl)-5-oxo-8-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide has a molecular weight of 521.92 g/mol, XLogP of 4.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-chloro-N-(1-cyanocyclopropyl)-5-oxo-8-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide is sourced from PubChem (CID 78140628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).