6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one;ethanamine;1-fluorocyclohepta-1,3,5-triene;4-methyl-1H-pyrazole

C29H35F7N4O2 — CID 143517540

IUPAC6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one;ethanamine;1-fluorocyclohepta-1,3,5-triene;4-methyl-1H-pyrazole
SMILESCCN.Cc1cn[nH]c1.FC1=CC=CC=CC1.O=C1CCC2CC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CN12
InChIInChI=1S/C16H15F6NO2.C7H7F.C4H6N2.C2H7N/c17-15(18,19)10-3-9(4-11(5-10)16(20,21)22)8-25-13-6-12-1-2-14(24)23(12)7-13;8-7-5-3-1-2-4-6-7;1-4-2-5-6-3-4;1-2-3/h3-5,12-13H,1-2,6-8H2;1-5H,6H2;2-3H,1H3,(H,5,6);2-3H2,1H3
InChIKeyXDMLDDSBJQJRIN-UHFFFAOYSA-N
MW604.61 g/mol
LogP7.04
Rot. Bonds3

About 6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one;ethanamine;1-fluorocyclohepta-1,3,5-triene;4-methyl-1H-pyrazole

6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one;ethanamine;1-fluorocyclohepta-1,3,5-triene;4-methyl-1H-pyrazole (PubChem CID 143517540) has the molecular formula C29H35F7N4O2 and a molecular weight of 604.61 g/mol. Its IUPAC name is 6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one;ethanamine;1-fluorocyclohepta-1,3,5-triene;4-methyl-1H-pyrazole.

Molecular Properties

Compound Name6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one;ethanamine;1-fluorocyclohepta-1,3,5-triene;4-methyl-1H-pyrazole
PubChem CID143517540
Molecular FormulaC29H35F7N4O2
Molecular Weight604.61 g/mol
Exact Mass604.26
IUPAC Name6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one;ethanamine;1-fluorocyclohepta-1,3,5-triene;4-methyl-1H-pyrazole
SMILESCCN.Cc1cn[nH]c1.FC1=CC=CC=CC1.O=C1CCC2CC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CN12
InChIInChI=1S/C16H15F6NO2.C7H7F.C4H6N2.C2H7N/c17-15(18,19)10-3-9(4-11(5-10)16(20,21)22)8-25-13-6-12-1-2-14(24)23(12)7-13;8-7-5-3-1-2-4-6-7;1-4-2-5-6-3-4;1-2-3/h3-5,12-13H,1-2,6-8H2;1-5H,6H2;2-3H,1H3,(H,5,6);2-3H2,1H3
InChIKeyXDMLDDSBJQJRIN-UHFFFAOYSA-N
XLogP7.04
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.61
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one;ethanamine;1-fluorocyclohepta-1,3,5-triene;4-methyl-1H-pyrazole with MolForge

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Related Compounds

(6R,7S,7aS)-2-((1H-pyrazol-5-yl)methylamino)-6-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-(4-fluorophenyl)tetrahydro-1H-pyrrolizin-3(2H)-one
CID 46881727
(6R,7S,7aR)-1-((1H-pyrazol-5-yl)methylamino)-6-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-(4-fluorophenyl)tetrahydro-1H-pyrrolizin-3(2H)-one
CID 46881821
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide
CID 20722867
(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 24751309
(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 24752570
(6R,7S,8S)-2-[bis(1H-pyrazol-4-ylmethyl)amino]-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 24752571
(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-[methyl(1H-pyrazol-4-ylmethyl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 24752572
(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-[1H-pyrazol-4-ylmethyl(4H-pyrazol-4-ylmethyl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 57575219
(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 87673961
(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-[methyl(1H-pyrazol-4-ylmethyl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 87675403
(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 87676427
(6R,7S)-2-[bis(1H-pyrazol-4-ylmethyl)amino]-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 87676491

Frequently Asked Questions

What is the IUPAC name of 6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one;ethanamine;1-fluorocyclohepta-1,3,5-triene;4-methyl-1H-pyrazole?
The IUPAC name of 6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one;ethanamine;1-fluorocyclohepta-1,3,5-triene;4-methyl-1H-pyrazole (CID 143517540) is 6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one;ethanamine;1-fluorocyclohepta-1,3,5-triene;4-methyl-1H-pyrazole.
What is the SMILES notation for 6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one;ethanamine;1-fluorocyclohepta-1,3,5-triene;4-methyl-1H-pyrazole?
The canonical SMILES for 6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one;ethanamine;1-fluorocyclohepta-1,3,5-triene;4-methyl-1H-pyrazole is CCN.Cc1cn[nH]c1.FC1=CC=CC=CC1.O=C1CCC2CC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CN12.
What is the InChIKey of 6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one;ethanamine;1-fluorocyclohepta-1,3,5-triene;4-methyl-1H-pyrazole?
The InChIKey is XDMLDDSBJQJRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F6NO2.C7H7F.C4H6N2.C2H7N/c17-15(18,19)10-3-9(4-11(5-10)16(20,21)22)8-25-13-6-12-1-2-14(24)23(12)7-13;8-7-5-3-1-2-4-6-7;1-4-2-5-6-3-4;1-2-3/h3-5,12-13H,1-2,6-8H2;1-5H,6H2;2-3H,1H3,(H,5,6);2-3H2,1H3.
What are the key properties of 6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one;ethanamine;1-fluorocyclohepta-1,3,5-triene;4-methyl-1H-pyrazole?
6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one;ethanamine;1-fluorocyclohepta-1,3,5-triene;4-methyl-1H-pyrazole has a molecular weight of 604.61 g/mol, XLogP of 7.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one;ethanamine;1-fluorocyclohepta-1,3,5-triene;4-methyl-1H-pyrazole is sourced from PubChem (CID 143517540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).