trans-(1S,3R)-2-methyl-1-[[4-(4-methylcyclohexyl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid

C24H34F3N3O6S — CID 169426908

About trans-(1S,3R)-2-methyl-1-[[4-(4-methylcyclohexyl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid

trans-(1S,3R)-2-methyl-1-[[4-(4-methylcyclohexyl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 169426908) has the molecular formula C24H34F3N3O6S and a molecular weight of 549.61 g/mol. Its IUPAC name is trans-(1S,3R)-2-methyl-1-[[4-(4-methylcyclohexyl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: trans-(1S,3R)-2-methyl-1-[[4-(4-methylcyclohexyl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 169426908
• Molecular Formula: C24H34F3N3O6S
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.21
• IUPAC Name: trans-(1S,3R)-2-methyl-1-[[4-(4-methylcyclohexyl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CC1CCC(N2CCN(S(=O)(=O)N[C@@]3(C(=O)O)C(C)[C@@H]3c3ccccc3)CC2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H33N3O4S.C2HF3O2/c1-16-8-10-19(11-9-16)24-12-14-25(15-13-24)30(28,29)23-22(21(26)27)17(2)20(22)18-6-4-3-5-7-18;3-2(4,5)1(6)7/h3-7,16-17,19-20,23H,8-15H2,1-2H3,(H,26,27);(H,6,7)/t16?,17?,19?,20-,22+;/m1./s1
• InChIKey: VDZJWZWCRXFFGI-KVLHBXHBSA-N
• XLogP: 2.91
• TPSA: 127.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-2-methyl-1-[[4-(4-methylcyclohexyl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of trans-(1S,3R)-2-methyl-1-[[4-(4-methylcyclohexyl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 169426908) is trans-(1S,3R)-2-methyl-1-[[4-(4-methylcyclohexyl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for trans-(1S,3R)-2-methyl-1-[[4-(4-methylcyclohexyl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for trans-(1S,3R)-2-methyl-1-[[4-(4-methylcyclohexyl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid is CC1CCC(N2CCN(S(=O)(=O)N[C@@]3(C(=O)O)C(C)[C@@H]3c3ccccc3)CC2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of trans-(1S,3R)-2-methyl-1-[[4-(4-methylcyclohexyl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is VDZJWZWCRXFFGI-KVLHBXHBSA-N. The full InChI is InChI=1S/C22H33N3O4S.C2HF3O2/c1-16-8-10-19(11-9-16)24-12-14-25(15-13-24)30(28,29)23-22(21(26)27)17(2)20(22)18-6-4-3-5-7-18;3-2(4,5)1(6)7/h3-7,16-17,19-20,23H,8-15H2,1-2H3,(H,26,27);(H,6,7)/t16?,17?,19?,20-,22+;/m1./s1.

What are the key properties of trans-(1S,3R)-2-methyl-1-[[4-(4-methylcyclohexyl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?

trans-(1S,3R)-2-methyl-1-[[4-(4-methylcyclohexyl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 549.61 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3R)-2-methyl-1-[[4-(4-methylcyclohexyl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 169426908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).