4-[(5S,6R,9R,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid

C22H29F3N2O4S — CID 164629147

IUPAC4-[(5S,6R,9R,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
SMILESO=C(O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@@H]23
InChIInChI=1S/C22H29F3N2O4S/c23-22(24,25)16-8-10-17(11-9-16)32(30,31)27-14-15-4-2-12-26-13-3-5-18(21(15)26)19(27)6-1-7-20(28)29/h8-11,15,18-19,21H,1-7,12-14H2,(H,28,29)/t15-,18-,19-,21+/m1/s1
InChIKeyKIPQYCWXXMQZPD-FEGHXTNJSA-N
MW474.55 g/mol
LogP3.82
Rot. Bonds6

About 4-[(5S,6R,9R,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid

4-[(5S,6R,9R,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid (PubChem CID 164629147) has the molecular formula C22H29F3N2O4S and a molecular weight of 474.55 g/mol. Its IUPAC name is 4-[(5S,6R,9R,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid.

Molecular Properties

Compound Name4-[(5S,6R,9R,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
PubChem CID164629147
Molecular FormulaC22H29F3N2O4S
Molecular Weight474.55 g/mol
Exact Mass474.18
IUPAC Name4-[(5S,6R,9R,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
SMILESO=C(O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@@H]23
InChIInChI=1S/C22H29F3N2O4S/c23-22(24,25)16-8-10-17(11-9-16)32(30,31)27-14-15-4-2-12-26-13-3-5-18(21(15)26)19(27)6-1-7-20(28)29/h8-11,15,18-19,21H,1-7,12-14H2,(H,28,29)/t15-,18-,19-,21+/m1/s1
InChIKeyKIPQYCWXXMQZPD-FEGHXTNJSA-N
XLogP3.82
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(Z)-4-[(5S,6R,9S,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]but-3-enoic acid
CID 71762571
4-[(5S,6R,9S,13S)-7-[4-(1-hydroxyethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
CID 122185729
N-benzyl-4-[(5S,6R,9S,13S)-7-methylsulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110194887
4-[(5R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 86573353
4-[(5R,6R,9S,13S)-7-formyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 56659155
4-[(5R,6R,9R,13S)-7-[(3-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 90676694
N-hydroxy-4-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]butanamide
CID 57390847
(8aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 141356406
[(2S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 174971358
1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 63030803
4-[(5R,6R,9S,13S)-7-(cyclopropanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
CID 110194869
4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-phenylethyl)butanamide
CID 110195689

Frequently Asked Questions

What is the IUPAC name of 4-[(5S,6R,9R,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The IUPAC name of 4-[(5S,6R,9R,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid (CID 164629147) is 4-[(5S,6R,9R,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid.
What is the SMILES notation for 4-[(5S,6R,9R,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The canonical SMILES for 4-[(5S,6R,9R,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid is O=C(O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@@H]23.
What is the InChIKey of 4-[(5S,6R,9R,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The InChIKey is KIPQYCWXXMQZPD-FEGHXTNJSA-N. The full InChI is InChI=1S/C22H29F3N2O4S/c23-22(24,25)16-8-10-17(11-9-16)32(30,31)27-14-15-4-2-12-26-13-3-5-18(21(15)26)19(27)6-1-7-20(28)29/h8-11,15,18-19,21H,1-7,12-14H2,(H,28,29)/t15-,18-,19-,21+/m1/s1.
What are the key properties of 4-[(5S,6R,9R,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
4-[(5S,6R,9R,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid has a molecular weight of 474.55 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S,6R,9R,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid is sourced from PubChem (CID 164629147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).