5-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-4-thione

C27H23F6NOS — CID 58793454

IUPAC5-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-4-thione
SMILESCc1c(C/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=S)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C27H23F6NOS/c1-15-20(7-2-5-16-11-18(26(28,29)30)14-19(12-16)27(31,32)33)25(36)35-24-21-8-4-10-34-9-3-6-17(23(21)34)13-22(15)24/h2,5,11-14H,3-4,6-10H2,1H3/b5-2+
InChIKeyYQMVXZXVNKMVAA-GORDUTHDSA-N
MW523.54 g/mol
LogP8.46
Rot. Bonds3

About 5-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-4-thione

5-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-4-thione (PubChem CID 58793454) has the molecular formula C27H23F6NOS and a molecular weight of 523.54 g/mol. Its IUPAC name is 5-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-4-thione.

Molecular Properties

Compound Name5-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-4-thione
PubChem CID58793454
Molecular FormulaC27H23F6NOS
Molecular Weight523.54 g/mol
Exact Mass523.14
IUPAC Name5-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-4-thione
SMILESCc1c(C/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=S)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C27H23F6NOS/c1-15-20(7-2-5-16-11-18(26(28,29)30)14-19(12-16)27(31,32)33)25(36)35-24-21-8-4-10-34-9-3-6-17(23(21)34)13-22(15)24/h2,5,11-14H,3-4,6-10H2,1H3/b5-2+
InChIKeyYQMVXZXVNKMVAA-GORDUTHDSA-N
XLogP8.46
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.54
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-4-thione?
The IUPAC name of 5-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-4-thione (CID 58793454) is 5-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-4-thione.
What is the SMILES notation for 5-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-4-thione?
The canonical SMILES for 5-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-4-thione is Cc1c(C/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=S)oc2c3c4c(cc12)CCCN4CCC3.
What is the InChIKey of 5-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-4-thione?
The InChIKey is YQMVXZXVNKMVAA-GORDUTHDSA-N. The full InChI is InChI=1S/C27H23F6NOS/c1-15-20(7-2-5-16-11-18(26(28,29)30)14-19(12-16)27(31,32)33)25(36)35-24-21-8-4-10-34-9-3-6-17(23(21)34)13-22(15)24/h2,5,11-14H,3-4,6-10H2,1H3/b5-2+.
What are the key properties of 5-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-4-thione?
5-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-4-thione has a molecular weight of 523.54 g/mol, XLogP of 8.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-4-thione is sourced from PubChem (CID 58793454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).