sodium;[4-[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;azide

C48H41F12N10NaO6S2 — CID 157290816

IUPACsodium;[4-[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;azide
SMILESC#Cc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)C3CC3c3ccc(C(F)(F)F)cc3)CC2)c1.O=C(C1CC1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3cn[nH]n3)cc(C(F)(F)F)c2)CC1.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C24H21F6N5O3S.C24H20F6N2O3S.N3.Na/c25-23(26,27)16-3-1-14(2-4-16)19-12-20(19)22(36)34-5-7-35(8-6-34)39(37,38)18-10-15(21-13-31-33-32-21)9-17(11-18)24(28,29)30;1-2-15-11-18(24(28,29)30)13-19(12-15)36(34,35)32-9-7-31(8-10-32)22(33)21-14-20(21)16-3-5-17(6-4-16)23(25,26)27;1-3-2;/h1-4,9-11,13,19-20H,5-8,12H2,(H,31,32,33);1,3-6,11-13,20-21H,7-10,14H2;;/q;;-1;+1
InChIKeyRUEANXKQDSSDQF-UHFFFAOYSA-N
MW1169.02 g/mol
LogP6.36
Rot. Bonds9

About sodium;[4-[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;azide

sodium;[4-[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;azide (PubChem CID 157290816) has the molecular formula C48H41F12N10NaO6S2 and a molecular weight of 1169.02 g/mol. Its IUPAC name is sodium;[4-[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;azide.

Molecular Properties

Compound Namesodium;[4-[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;azide
PubChem CID157290816
Molecular FormulaC48H41F12N10NaO6S2
Molecular Weight1169.02 g/mol
Exact Mass1168.24
IUPAC Namesodium;[4-[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;azide
SMILESC#Cc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)C3CC3c3ccc(C(F)(F)F)cc3)CC2)c1.O=C(C1CC1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3cn[nH]n3)cc(C(F)(F)F)c2)CC1.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C24H21F6N5O3S.C24H20F6N2O3S.N3.Na/c25-23(26,27)16-3-1-14(2-4-16)19-12-20(19)22(36)34-5-7-35(8-6-34)39(37,38)18-10-15(21-13-31-33-32-21)9-17(11-18)24(28,29)30;1-2-15-11-18(24(28,29)30)13-19(12-15)36(34,35)32-9-7-31(8-10-32)22(33)21-14-20(21)16-3-5-17(6-4-16)23(25,26)27;1-3-2;/h1-4,9-11,13,19-20H,5-8,12H2,(H,31,32,33);1,3-6,11-13,20-21H,7-10,14H2;;/q;;-1;+1
InChIKeyRUEANXKQDSSDQF-UHFFFAOYSA-N
XLogP6.36
TPSA215.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001169.02
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze sodium;[4-[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;azide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;[4-[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;azide?
The IUPAC name of sodium;[4-[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;azide (CID 157290816) is sodium;[4-[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;azide.
What is the SMILES notation for sodium;[4-[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;azide?
The canonical SMILES for sodium;[4-[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;azide is C#Cc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)C3CC3c3ccc(C(F)(F)F)cc3)CC2)c1.O=C(C1CC1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3cn[nH]n3)cc(C(F)(F)F)c2)CC1.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of sodium;[4-[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;azide?
The InChIKey is RUEANXKQDSSDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6N5O3S.C24H20F6N2O3S.N3.Na/c25-23(26,27)16-3-1-14(2-4-16)19-12-20(19)22(36)34-5-7-35(8-6-34)39(37,38)18-10-15(21-13-31-33-32-21)9-17(11-18)24(28,29)30;1-2-15-11-18(24(28,29)30)13-19(12-15)36(34,35)32-9-7-31(8-10-32)22(33)21-14-20(21)16-3-5-17(6-4-16)23(25,26)27;1-3-2;/h1-4,9-11,13,19-20H,5-8,12H2,(H,31,32,33);1,3-6,11-13,20-21H,7-10,14H2;;/q;;-1;+1.
What are the key properties of sodium;[4-[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;azide?
sodium;[4-[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;azide has a molecular weight of 1169.02 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[4-[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;azide is sourced from PubChem (CID 157290816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).