N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetamide

C20H26F3N3OS — CID 1316540

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(C(F)(F)F)n1)CCCCC2)NCCC1=CCCCC1
InChIInChI=1S/C20H26F3N3OS/c21-20(22,23)18-15-9-5-2-6-10-16(15)25-19(26-18)28-13-17(27)24-12-11-14-7-3-1-4-8-14/h7H,1-6,8-13H2,(H,24,27)
InChIKeyQJNDWAGIQQZMQI-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.86
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 1316540) has the molecular formula C20H26F3N3OS and a molecular weight of 413.51 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID1316540
Molecular FormulaC20H26F3N3OS
Molecular Weight413.51 g/mol
Exact Mass413.17
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(C(F)(F)F)n1)CCCCC2)NCCC1=CCCCC1
InChIInChI=1S/C20H26F3N3OS/c21-20(22,23)18-15-9-5-2-6-10-16(15)25-19(26-18)28-13-17(27)24-12-11-14-7-3-1-4-8-14/h7H,1-6,8-13H2,(H,24,27)
InChIKeyQJNDWAGIQQZMQI-UHFFFAOYSA-N
XLogP4.86
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetamide (CID 1316540) is N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetamide is O=C(CSc1nc2c(c(C(F)(F)F)n1)CCCCC2)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is QJNDWAGIQQZMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3OS/c21-20(22,23)18-15-9-5-2-6-10-16(15)25-19(26-18)28-13-17(27)24-12-11-14-7-3-1-4-8-14/h7H,1-6,8-13H2,(H,24,27).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 413.51 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1316540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).