[(1R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxo-1-phenylethyl] methanesulfonate;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(N,N,N'-trimethylcarbamimidoyl)piperazin-1-yl]acetamide;2-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-methylsulfonyloxy-2-phenylacetic acid;N,N,N'-trimethylpiperazine-1-carboximidamide

C75H91F18N11O10S2 — CID 54211548

IUPAC[(1R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxo-1-phenylethyl] methanesulfonate;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(N,N,N'-trimethylcarbamimidoyl)piperazin-1-yl]acetamide;2-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-methylsulfonyloxy-2-phenylacetic acid;N,N,N'-trimethylpiperazine-1-carboximidamide
SMILESC/N=C(\N(C)C)N1CCN(C(C(=O)N(C)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1.C/N=C(\N(C)C)N1CCNCC1.CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](OS(C)(=O)=O)c1ccccc1.CNCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.CS(=O)(=O)O[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C27H33F6N5O.C20H19F6NO4S.C11H11F6N.C9H10O5S.C8H18N4/c1-34-25(35(2)3)38-14-12-37(13-15-38)23(20-8-6-5-7-9-20)24(39)36(4)11-10-19-16-21(26(28,29)30)18-22(17-19)27(31,32)33;1-27(18(28)17(31-32(2,29)30)14-6-4-3-5-7-14)9-8-13-10-15(19(21,22)23)12-16(11-13)20(24,25)26;1-18-3-2-7-4-8(10(12,13)14)6-9(5-7)11(15,16)17;1-15(12,13)14-8(9(10)11)7-5-3-2-4-6-7;1-9-8(11(2)3)12-6-4-10-5-7-12/h5-9,16-18,23H,10-15H2,1-4H3;3-7,10-12,17H,8-9H2,1-2H3;4-6,18H,2-3H2,1H3;2-6,8H,1H3,(H,10,11);10H,4-7H2,1-3H3/b34-25+;;;;9-8+/t;17-;;8-;/m.1.1./s1
InChIKeyPWHLVMBCGJVFEQ-UVEAFLKISA-N
MW1712.72 g/mol
LogP12.79
Rot. Bonds20

About [(1R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxo-1-phenylethyl] methanesulfonate;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(N,N,N'-trimethylcarbamimidoyl)piperazin-1-yl]acetamide;2-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-methylsulfonyloxy-2-phenylacetic acid;N,N,N'-trimethylpiperazine-1-carboximidamide

[(1R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxo-1-phenylethyl] methanesulfonate;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(N,N,N'-trimethylcarbamimidoyl)piperazin-1-yl]acetamide;2-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-methylsulfonyloxy-2-phenylacetic acid;N,N,N'-trimethylpiperazine-1-carboximidamide (PubChem CID 54211548) has the molecular formula C75H91F18N11O10S2 and a molecular weight of 1712.72 g/mol. Its IUPAC name is [(1R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxo-1-phenylethyl] methanesulfonate;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(N,N,N'-trimethylcarbamimidoyl)piperazin-1-yl]acetamide;2-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-methylsulfonyloxy-2-phenylacetic acid;N,N,N'-trimethylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name[(1R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxo-1-phenylethyl] methanesulfonate;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(N,N,N'-trimethylcarbamimidoyl)piperazin-1-yl]acetamide;2-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-methylsulfonyloxy-2-phenylacetic acid;N,N,N'-trimethylpiperazine-1-carboximidamide
PubChem CID54211548
Molecular FormulaC75H91F18N11O10S2
Molecular Weight1712.72 g/mol
Exact Mass1711.61
IUPAC Name[(1R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxo-1-phenylethyl] methanesulfonate;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(N,N,N'-trimethylcarbamimidoyl)piperazin-1-yl]acetamide;2-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-methylsulfonyloxy-2-phenylacetic acid;N,N,N'-trimethylpiperazine-1-carboximidamide
SMILESC/N=C(\N(C)C)N1CCN(C(C(=O)N(C)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1.C/N=C(\N(C)C)N1CCNCC1.CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](OS(C)(=O)=O)c1ccccc1.CNCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.CS(=O)(=O)O[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C27H33F6N5O.C20H19F6NO4S.C11H11F6N.C9H10O5S.C8H18N4/c1-34-25(35(2)3)38-14-12-37(13-15-38)23(20-8-6-5-7-9-20)24(39)36(4)11-10-19-16-21(26(28,29)30)18-22(17-19)27(31,32)33;1-27(18(28)17(31-32(2,29)30)14-6-4-3-5-7-14)9-8-13-10-15(19(21,22)23)12-16(11-13)20(24,25)26;1-18-3-2-7-4-8(10(12,13)14)6-9(5-7)11(15,16)17;1-15(12,13)14-8(9(10)11)7-5-3-2-4-6-7;1-9-8(11(2)3)12-6-4-10-5-7-12/h5-9,16-18,23H,10-15H2,1-4H3;3-7,10-12,17H,8-9H2,1-2H3;4-6,18H,2-3H2,1H3;2-6,8H,1H3,(H,10,11);10H,4-7H2,1-3H3/b34-25+;;;;9-8+/t;17-;;8-;/m.1.1./s1
InChIKeyPWHLVMBCGJVFEQ-UVEAFLKISA-N
XLogP12.79
TPSA229.64 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001712.72
LogP ≤ 512.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxo-1-phenylethyl] methanesulfonate;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(N,N,N'-trimethylcarbamimidoyl)piperazin-1-yl]acetamide;2-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-methylsulfonyloxy-2-phenylacetic acid;N,N,N'-trimethylpiperazine-1-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxo-1-phenylethyl] methanesulfonate;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(N,N,N'-trimethylcarbamimidoyl)piperazin-1-yl]acetamide;2-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-methylsulfonyloxy-2-phenylacetic acid;N,N,N'-trimethylpiperazine-1-carboximidamide?
The IUPAC name of [(1R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxo-1-phenylethyl] methanesulfonate;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(N,N,N'-trimethylcarbamimidoyl)piperazin-1-yl]acetamide;2-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-methylsulfonyloxy-2-phenylacetic acid;N,N,N'-trimethylpiperazine-1-carboximidamide (CID 54211548) is [(1R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxo-1-phenylethyl] methanesulfonate;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(N,N,N'-trimethylcarbamimidoyl)piperazin-1-yl]acetamide;2-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-methylsulfonyloxy-2-phenylacetic acid;N,N,N'-trimethylpiperazine-1-carboximidamide.
What is the SMILES notation for [(1R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxo-1-phenylethyl] methanesulfonate;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(N,N,N'-trimethylcarbamimidoyl)piperazin-1-yl]acetamide;2-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-methylsulfonyloxy-2-phenylacetic acid;N,N,N'-trimethylpiperazine-1-carboximidamide?
The canonical SMILES for [(1R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxo-1-phenylethyl] methanesulfonate;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(N,N,N'-trimethylcarbamimidoyl)piperazin-1-yl]acetamide;2-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-methylsulfonyloxy-2-phenylacetic acid;N,N,N'-trimethylpiperazine-1-carboximidamide is C/N=C(\N(C)C)N1CCN(C(C(=O)N(C)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1.C/N=C(\N(C)C)N1CCNCC1.CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](OS(C)(=O)=O)c1ccccc1.CNCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.CS(=O)(=O)O[C@@H](C(=O)O)c1ccccc1.
What is the InChIKey of [(1R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxo-1-phenylethyl] methanesulfonate;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(N,N,N'-trimethylcarbamimidoyl)piperazin-1-yl]acetamide;2-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-methylsulfonyloxy-2-phenylacetic acid;N,N,N'-trimethylpiperazine-1-carboximidamide?
The InChIKey is PWHLVMBCGJVFEQ-UVEAFLKISA-N. The full InChI is InChI=1S/C27H33F6N5O.C20H19F6NO4S.C11H11F6N.C9H10O5S.C8H18N4/c1-34-25(35(2)3)38-14-12-37(13-15-38)23(20-8-6-5-7-9-20)24(39)36(4)11-10-19-16-21(26(28,29)30)18-22(17-19)27(31,32)33;1-27(18(28)17(31-32(2,29)30)14-6-4-3-5-7-14)9-8-13-10-15(19(21,22)23)12-16(11-13)20(24,25)26;1-18-3-2-7-4-8(10(12,13)14)6-9(5-7)11(15,16)17;1-15(12,13)14-8(9(10)11)7-5-3-2-4-6-7;1-9-8(11(2)3)12-6-4-10-5-7-12/h5-9,16-18,23H,10-15H2,1-4H3;3-7,10-12,17H,8-9H2,1-2H3;4-6,18H,2-3H2,1H3;2-6,8H,1H3,(H,10,11);10H,4-7H2,1-3H3/b34-25+;;;;9-8+/t;17-;;8-;/m.1.1./s1.
What are the key properties of [(1R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxo-1-phenylethyl] methanesulfonate;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(N,N,N'-trimethylcarbamimidoyl)piperazin-1-yl]acetamide;2-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-methylsulfonyloxy-2-phenylacetic acid;N,N,N'-trimethylpiperazine-1-carboximidamide?
[(1R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxo-1-phenylethyl] methanesulfonate;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(N,N,N'-trimethylcarbamimidoyl)piperazin-1-yl]acetamide;2-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-methylsulfonyloxy-2-phenylacetic acid;N,N,N'-trimethylpiperazine-1-carboximidamide has a molecular weight of 1712.72 g/mol, XLogP of 12.79, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxo-1-phenylethyl] methanesulfonate;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(N,N,N'-trimethylcarbamimidoyl)piperazin-1-yl]acetamide;2-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-methylsulfonyloxy-2-phenylacetic acid;N,N,N'-trimethylpiperazine-1-carboximidamide is sourced from PubChem (CID 54211548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).