(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

C22H27F3N2O4S — CID 71762571

IUPAC(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
SMILESO=C(O)C/C=C\[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@@H]23
InChIInChI=1S/C22H27F3N2O4S/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/h1,6,8-11,15,18-19,21H,2-5,7,12-14H2,(H,28,29)/b6-1-/t15-,18+,19+,21-/m0/s1
InChIKeyIFPLDNUNKSYQGL-KXMFFLDDSA-N
MW472.53 g/mol
LogP3.60
Rot. Bonds5

About (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

(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 (PubChem CID 71762571) has the molecular formula C22H27F3N2O4S and a molecular weight of 472.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71762571
Molecular FormulaC22H27F3N2O4S
Molecular Weight472.53 g/mol
Exact Mass472.16
IUPAC Name(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
SMILESO=C(O)C/C=C\[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@@H]23
InChIInChI=1S/C22H27F3N2O4S/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/h1,6,8-11,15,18-19,21H,2-5,7,12-14H2,(H,28,29)/b6-1-/t15-,18+,19+,21-/m0/s1
InChIKeyIFPLDNUNKSYQGL-KXMFFLDDSA-N
XLogP3.60
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(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
methyl 1-[4-(trifluoromethyl)phenyl]sulfonylaziridine-2-carboxylate
CID 166643474
1-ethylsulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 17018131
1-(cyclopropylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 87024873
1-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]piperidine-4-carboxamide
CID 121154179
N-benzyl-4-[(5S,6R,9S,13S)-7-methylsulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110194887
N-hydroxy-4-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]butanamide
CID 57390847
tert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 90891523
[1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
CID 135125504

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)C/C=C\[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 (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?
The InChIKey is IFPLDNUNKSYQGL-KXMFFLDDSA-N. The full InChI is InChI=1S/C22H27F3N2O4S/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/h1,6,8-11,15,18-19,21H,2-5,7,12-14H2,(H,28,29)/b6-1-/t15-,18+,19+,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 472.53 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71762571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).