17-[4-(trifluoromethyl)phenyl]-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one

C33H27F3N4O2 — CID 18536108

IUPAC17-[4-(trifluoromethyl)phenyl]-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one
SMILESO=C1CN2CCc3cncn3Cc3ccc(-c4ccc(C(F)(F)F)cc4)c(c3)Oc3ccc4cccc(c4c3)N1CC2
InChIInChI=1S/C33H27F3N4O2/c34-33(35,36)25-8-5-24(6-9-25)28-11-4-22-16-31(28)42-27-10-7-23-2-1-3-30(29(23)17-27)40-15-14-38(20-32(40)41)13-12-26-18-37-21-39(26)19-22/h1-11,16-18,21H,12-15,19-20H2
InChIKeyDSUYZKFAJRJFFP-UHFFFAOYSA-N
MW568.60 g/mol
LogP6.77
Rot. Bonds1

About 17-[4-(trifluoromethyl)phenyl]-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one

17-[4-(trifluoromethyl)phenyl]-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one (PubChem CID 18536108) has the molecular formula C33H27F3N4O2 and a molecular weight of 568.60 g/mol. Its IUPAC name is 17-[4-(trifluoromethyl)phenyl]-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one.

Molecular Properties

Compound Name17-[4-(trifluoromethyl)phenyl]-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one
PubChem CID18536108
Molecular FormulaC33H27F3N4O2
Molecular Weight568.60 g/mol
Exact Mass568.21
IUPAC Name17-[4-(trifluoromethyl)phenyl]-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one
SMILESO=C1CN2CCc3cncn3Cc3ccc(-c4ccc(C(F)(F)F)cc4)c(c3)Oc3ccc4cccc(c4c3)N1CC2
InChIInChI=1S/C33H27F3N4O2/c34-33(35,36)25-8-5-24(6-9-25)28-11-4-22-16-31(28)42-27-10-7-23-2-1-3-30(29(23)17-27)40-15-14-38(20-32(40)41)13-12-26-18-37-21-39(26)19-22/h1-11,16-18,21H,12-15,19-20H2
InChIKeyDSUYZKFAJRJFFP-UHFFFAOYSA-N
XLogP6.77
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 17-[4-(trifluoromethyl)phenyl]-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[4-(trifluoromethyl)phenyl]-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one?
The IUPAC name of 17-[4-(trifluoromethyl)phenyl]-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one (CID 18536108) is 17-[4-(trifluoromethyl)phenyl]-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one.
What is the SMILES notation for 17-[4-(trifluoromethyl)phenyl]-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one?
The canonical SMILES for 17-[4-(trifluoromethyl)phenyl]-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one is O=C1CN2CCc3cncn3Cc3ccc(-c4ccc(C(F)(F)F)cc4)c(c3)Oc3ccc4cccc(c4c3)N1CC2.
What is the InChIKey of 17-[4-(trifluoromethyl)phenyl]-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one?
The InChIKey is DSUYZKFAJRJFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N4O2/c34-33(35,36)25-8-5-24(6-9-25)28-11-4-22-16-31(28)42-27-10-7-23-2-1-3-30(29(23)17-27)40-15-14-38(20-32(40)41)13-12-26-18-37-21-39(26)19-22/h1-11,16-18,21H,12-15,19-20H2.
What are the key properties of 17-[4-(trifluoromethyl)phenyl]-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one?
17-[4-(trifluoromethyl)phenyl]-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one has a molecular weight of 568.60 g/mol, XLogP of 6.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[4-(trifluoromethyl)phenyl]-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one is sourced from PubChem (CID 18536108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).