(1S,2R,4S,5R,8R,12S)-4-ethyl-2-hydroxy-7-[4-methyl-3-(trifluoromethyl)phenyl]-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one

C20H22F3NO4 — CID 71043346

IUPAC(1S,2R,4S,5R,8R,12S)-4-ethyl-2-hydroxy-7-[4-methyl-3-(trifluoromethyl)phenyl]-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one
SMILESCC[C@]12C[C@@H](O)[C@@]3(CCO[C@@H]4[C@H]3[C@H]1C(=O)N4c1ccc(C)c(C(F)(F)F)c1)O2
InChIInChI=1S/C20H22F3NO4/c1-3-18-9-13(25)19(28-18)6-7-27-17-15(19)14(18)16(26)24(17)11-5-4-10(2)12(8-11)20(21,22)23/h4-5,8,13-15,17,25H,3,6-7,9H2,1-2H3/t13-,14+,15-,17-,18+,19-/m1/s1
InChIKeyBAHLJSGGHHBQGO-NUTUMTGBSA-N
MW397.39 g/mol
LogP3.02
Rot. Bonds2

About (1S,2R,4S,5R,8R,12S)-4-ethyl-2-hydroxy-7-[4-methyl-3-(trifluoromethyl)phenyl]-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one

(1S,2R,4S,5R,8R,12S)-4-ethyl-2-hydroxy-7-[4-methyl-3-(trifluoromethyl)phenyl]-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one (PubChem CID 71043346) has the molecular formula C20H22F3NO4 and a molecular weight of 397.39 g/mol. Its IUPAC name is (1S,2R,4S,5R,8R,12S)-4-ethyl-2-hydroxy-7-[4-methyl-3-(trifluoromethyl)phenyl]-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one.

Molecular Properties

Compound Name(1S,2R,4S,5R,8R,12S)-4-ethyl-2-hydroxy-7-[4-methyl-3-(trifluoromethyl)phenyl]-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one
PubChem CID71043346
Molecular FormulaC20H22F3NO4
Molecular Weight397.39 g/mol
Exact Mass397.15
IUPAC Name(1S,2R,4S,5R,8R,12S)-4-ethyl-2-hydroxy-7-[4-methyl-3-(trifluoromethyl)phenyl]-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one
SMILESCC[C@]12C[C@@H](O)[C@@]3(CCO[C@@H]4[C@H]3[C@H]1C(=O)N4c1ccc(C)c(C(F)(F)F)c1)O2
InChIInChI=1S/C20H22F3NO4/c1-3-18-9-13(25)19(28-18)6-7-27-17-15(19)14(18)16(26)24(17)11-5-4-10(2)12(8-11)20(21,22)23/h4-5,8,13-15,17,25H,3,6-7,9H2,1-2H3/t13-,14+,15-,17-,18+,19-/m1/s1
InChIKeyBAHLJSGGHHBQGO-NUTUMTGBSA-N
XLogP3.02
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2R,4S,5R,8R,12S)-4-ethyl-2-hydroxy-7-[4-methyl-3-(trifluoromethyl)phenyl]-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R,8R,12S)-4-ethyl-2-hydroxy-7-[4-methyl-3-(trifluoromethyl)phenyl]-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one?
The IUPAC name of (1S,2R,4S,5R,8R,12S)-4-ethyl-2-hydroxy-7-[4-methyl-3-(trifluoromethyl)phenyl]-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one (CID 71043346) is (1S,2R,4S,5R,8R,12S)-4-ethyl-2-hydroxy-7-[4-methyl-3-(trifluoromethyl)phenyl]-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one.
What is the SMILES notation for (1S,2R,4S,5R,8R,12S)-4-ethyl-2-hydroxy-7-[4-methyl-3-(trifluoromethyl)phenyl]-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one?
The canonical SMILES for (1S,2R,4S,5R,8R,12S)-4-ethyl-2-hydroxy-7-[4-methyl-3-(trifluoromethyl)phenyl]-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one is CC[C@]12C[C@@H](O)[C@@]3(CCO[C@@H]4[C@H]3[C@H]1C(=O)N4c1ccc(C)c(C(F)(F)F)c1)O2.
What is the InChIKey of (1S,2R,4S,5R,8R,12S)-4-ethyl-2-hydroxy-7-[4-methyl-3-(trifluoromethyl)phenyl]-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one?
The InChIKey is BAHLJSGGHHBQGO-NUTUMTGBSA-N. The full InChI is InChI=1S/C20H22F3NO4/c1-3-18-9-13(25)19(28-18)6-7-27-17-15(19)14(18)16(26)24(17)11-5-4-10(2)12(8-11)20(21,22)23/h4-5,8,13-15,17,25H,3,6-7,9H2,1-2H3/t13-,14+,15-,17-,18+,19-/m1/s1.
What are the key properties of (1S,2R,4S,5R,8R,12S)-4-ethyl-2-hydroxy-7-[4-methyl-3-(trifluoromethyl)phenyl]-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one?
(1S,2R,4S,5R,8R,12S)-4-ethyl-2-hydroxy-7-[4-methyl-3-(trifluoromethyl)phenyl]-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one has a molecular weight of 397.39 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R,8R,12S)-4-ethyl-2-hydroxy-7-[4-methyl-3-(trifluoromethyl)phenyl]-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one is sourced from PubChem (CID 71043346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).