(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-[4-ethoxycarbonyl-3-methyl-2-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid

C36H38F3N3O5 — CID 121451995

IUPAC(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-[4-ethoxycarbonyl-3-methyl-2-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.CCOC(=O)c1cn(CC(=O)O)c(-c2ccccc2C(F)(F)F)c1C
InChIInChI=1S/C19H22N2O.C17H16F3NO4/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;1-3-25-16(24)12-8-21(9-14(22)23)15(10(12)2)11-6-4-5-7-13(11)17(18,19)20/h2-7,9,13-14,18-19,22H,1,8,10-12H2;4-8H,3,9H2,1-2H3,(H,22,23)/t13-,14-,18+,19-;/m0./s1
InChIKeyACLRVNWHCKXYTF-BKUXTCEESA-N
MW649.71 g/mol
LogP6.91
Rot. Bonds8

About (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-[4-ethoxycarbonyl-3-methyl-2-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid

(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-[4-ethoxycarbonyl-3-methyl-2-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid (PubChem CID 121451995) has the molecular formula C36H38F3N3O5 and a molecular weight of 649.71 g/mol. Its IUPAC name is (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-[4-ethoxycarbonyl-3-methyl-2-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-[4-ethoxycarbonyl-3-methyl-2-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid
PubChem CID121451995
Molecular FormulaC36H38F3N3O5
Molecular Weight649.71 g/mol
Exact Mass649.28
IUPAC Name(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-[4-ethoxycarbonyl-3-methyl-2-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.CCOC(=O)c1cn(CC(=O)O)c(-c2ccccc2C(F)(F)F)c1C
InChIInChI=1S/C19H22N2O.C17H16F3NO4/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;1-3-25-16(24)12-8-21(9-14(22)23)15(10(12)2)11-6-4-5-7-13(11)17(18,19)20/h2-7,9,13-14,18-19,22H,1,8,10-12H2;4-8H,3,9H2,1-2H3,(H,22,23)/t13-,14-,18+,19-;/m0./s1
InChIKeyACLRVNWHCKXYTF-BKUXTCEESA-N
XLogP6.91
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.71
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-[4-ethoxycarbonyl-3-methyl-2-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-[4-ethoxycarbonyl-3-methyl-2-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid?
The IUPAC name of (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-[4-ethoxycarbonyl-3-methyl-2-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid (CID 121451995) is (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-[4-ethoxycarbonyl-3-methyl-2-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid.
What is the SMILES notation for (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-[4-ethoxycarbonyl-3-methyl-2-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid?
The canonical SMILES for (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-[4-ethoxycarbonyl-3-methyl-2-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid is C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.CCOC(=O)c1cn(CC(=O)O)c(-c2ccccc2C(F)(F)F)c1C.
What is the InChIKey of (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-[4-ethoxycarbonyl-3-methyl-2-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid?
The InChIKey is ACLRVNWHCKXYTF-BKUXTCEESA-N. The full InChI is InChI=1S/C19H22N2O.C17H16F3NO4/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;1-3-25-16(24)12-8-21(9-14(22)23)15(10(12)2)11-6-4-5-7-13(11)17(18,19)20/h2-7,9,13-14,18-19,22H,1,8,10-12H2;4-8H,3,9H2,1-2H3,(H,22,23)/t13-,14-,18+,19-;/m0./s1.
What are the key properties of (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-[4-ethoxycarbonyl-3-methyl-2-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid?
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-[4-ethoxycarbonyl-3-methyl-2-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid has a molecular weight of 649.71 g/mol, XLogP of 6.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-[4-ethoxycarbonyl-3-methyl-2-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid is sourced from PubChem (CID 121451995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).