(E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-N-(2,2,2-trifluoroethyl)prop-2-en-1-amine

C29H37F6N3O — CID 58928614

IUPAC(E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-N-(2,2,2-trifluoroethyl)prop-2-en-1-amine
SMILESC[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCC3(/C=C/CNCC(F)(F)F)CCOCC3)C[C@@H]21
InChIInChI=1S/C29H37F6N3O/c1-19-23-17-38(12-7-27(8-13-39-14-9-27)6-2-10-36-18-28(30,31)32)11-5-20(23)15-25-26(19)22-16-21(29(33,34)35)3-4-24(22)37-25/h2-4,6,16,19-20,23,36-37H,5,7-15,17-18H2,1H3/b6-2+/t19-,20-,23-/m1/s1
InChIKeyUQMBSSFGWUFWQT-KCVGVFGFSA-N
MW557.62 g/mol
LogP6.68
Rot. Bonds7

About (E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-N-(2,2,2-trifluoroethyl)prop-2-en-1-amine

(E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-N-(2,2,2-trifluoroethyl)prop-2-en-1-amine (PubChem CID 58928614) has the molecular formula C29H37F6N3O and a molecular weight of 557.62 g/mol. Its IUPAC name is (E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-N-(2,2,2-trifluoroethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-N-(2,2,2-trifluoroethyl)prop-2-en-1-amine
PubChem CID58928614
Molecular FormulaC29H37F6N3O
Molecular Weight557.62 g/mol
Exact Mass557.28
IUPAC Name(E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-N-(2,2,2-trifluoroethyl)prop-2-en-1-amine
SMILESC[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCC3(/C=C/CNCC(F)(F)F)CCOCC3)C[C@@H]21
InChIInChI=1S/C29H37F6N3O/c1-19-23-17-38(12-7-27(8-13-39-14-9-27)6-2-10-36-18-28(30,31)32)11-5-20(23)15-25-26(19)22-16-21(29(33,34)35)3-4-24(22)37-25/h2-4,6,16,19-20,23,36-37H,5,7-15,17-18H2,1H3/b6-2+/t19-,20-,23-/m1/s1
InChIKeyUQMBSSFGWUFWQT-KCVGVFGFSA-N
XLogP6.68
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.62
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-N-(2,2,2-trifluoroethyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-N-(2,2,2-trifluoroethyl)prop-2-en-1-amine (CID 58928614) is (E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-N-(2,2,2-trifluoroethyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-N-(2,2,2-trifluoroethyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-N-(2,2,2-trifluoroethyl)prop-2-en-1-amine is C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCC3(/C=C/CNCC(F)(F)F)CCOCC3)C[C@@H]21.
What is the InChIKey of (E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-N-(2,2,2-trifluoroethyl)prop-2-en-1-amine?
The InChIKey is UQMBSSFGWUFWQT-KCVGVFGFSA-N. The full InChI is InChI=1S/C29H37F6N3O/c1-19-23-17-38(12-7-27(8-13-39-14-9-27)6-2-10-36-18-28(30,31)32)11-5-20(23)15-25-26(19)22-16-21(29(33,34)35)3-4-24(22)37-25/h2-4,6,16,19-20,23,36-37H,5,7-15,17-18H2,1H3/b6-2+/t19-,20-,23-/m1/s1.
What are the key properties of (E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-N-(2,2,2-trifluoroethyl)prop-2-en-1-amine?
(E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-N-(2,2,2-trifluoroethyl)prop-2-en-1-amine has a molecular weight of 557.62 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-N-(2,2,2-trifluoroethyl)prop-2-en-1-amine is sourced from PubChem (CID 58928614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).