bis(2-methoxy-N-[(1R)-2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl]-4,6-bis(trifluoromethyl)benzamide);naphthalene-1,5-disulfonic acid

C58H60F12N4O10S2 — CID 23634524

IUPACbis(2-methoxy-N-[(1R)-2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl]-4,6-bis(trifluoromethyl)benzamide);naphthalene-1,5-disulfonic acid
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@H](c1ccccc1)C(C)(C)N1CCCC1.COc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@H](c1ccccc1)C(C)(C)N1CCCC1.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/2C24H26F6N2O2.C10H8O6S2/c2*1-22(2,32-11-7-8-12-32)20(15-9-5-4-6-10-15)31-21(33)19-17(24(28,29)30)13-16(23(25,26)27)14-18(19)34-3;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*4-6,9-10,13-14,20H,7-8,11-12H2,1-3H3,(H,31,33);1-6H,(H,11,12,13)(H,14,15,16)/t2*20-;/m11./s1
InChIKeyUWIFAVJHUMMDBQ-BEUCPQIGSA-N
MW1265.25 g/mol
LogP13.49
Rot. Bonds14

About bis(2-methoxy-N-[(1R)-2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl]-4,6-bis(trifluoromethyl)benzamide);naphthalene-1,5-disulfonic acid

bis(2-methoxy-N-[(1R)-2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl]-4,6-bis(trifluoromethyl)benzamide);naphthalene-1,5-disulfonic acid (PubChem CID 23634524) has the molecular formula C58H60F12N4O10S2 and a molecular weight of 1265.25 g/mol. Its IUPAC name is bis(2-methoxy-N-[(1R)-2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl]-4,6-bis(trifluoromethyl)benzamide);naphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Namebis(2-methoxy-N-[(1R)-2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl]-4,6-bis(trifluoromethyl)benzamide);naphthalene-1,5-disulfonic acid
PubChem CID23634524
Molecular FormulaC58H60F12N4O10S2
Molecular Weight1265.25 g/mol
Exact Mass1264.36
IUPAC Namebis(2-methoxy-N-[(1R)-2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl]-4,6-bis(trifluoromethyl)benzamide);naphthalene-1,5-disulfonic acid
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@H](c1ccccc1)C(C)(C)N1CCCC1.COc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@H](c1ccccc1)C(C)(C)N1CCCC1.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/2C24H26F6N2O2.C10H8O6S2/c2*1-22(2,32-11-7-8-12-32)20(15-9-5-4-6-10-15)31-21(33)19-17(24(28,29)30)13-16(23(25,26)27)14-18(19)34-3;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*4-6,9-10,13-14,20H,7-8,11-12H2,1-3H3,(H,31,33);1-6H,(H,11,12,13)(H,14,15,16)/t2*20-;/m11./s1
InChIKeyUWIFAVJHUMMDBQ-BEUCPQIGSA-N
XLogP13.49
TPSA191.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001265.25
LogP ≤ 513.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)-4,6-bis(trifluoromethyl)benzamide
CID 59347762
N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide
CID 59347805
2-methoxy-6-methyl-N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylbutyl)-4-(trifluoromethyl)benzamide
CID 70878782
3-(1,1-difluoroethyl)-2-methoxy-N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)benzamide
CID 70325594
4-fluoro-2-methoxy-6-methylsulfanyl-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]benzamide;2-methoxy-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]-4,6-bis(trifluoromethyl)benzamide
CID 87501137
5-bromo-2-methoxy-3-methyl-N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)benzamide
CID 59347780
2,4-dichloro-6-methyl-N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)benzamide
CID 11509669
N-(2,2-dimethyl-1-phenylbutyl)-2-ethyl-4,6-bis(trifluoromethyl)benzamide
CID 143249915
2,4-dimethyl-N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)benzamide
CID 59347917
2,4-difluoro-6-methoxy-N-[2-methyl-2-(2-methylpyrrolidin-1-yl)-1-phenylpropyl]benzamide
CID 59347797
N-[[1-(dimethylamino)cyclobutyl]-phenylmethyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 46179331
2-methoxy-6-methylsulfanyl-N-[phenyl-(1-thiomorpholin-4-ylcyclobutyl)methyl]-4-(trifluoromethyl)benzamide
CID 46179515

Frequently Asked Questions

What is the IUPAC name of bis(2-methoxy-N-[(1R)-2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl]-4,6-bis(trifluoromethyl)benzamide);naphthalene-1,5-disulfonic acid?
The IUPAC name of bis(2-methoxy-N-[(1R)-2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl]-4,6-bis(trifluoromethyl)benzamide);naphthalene-1,5-disulfonic acid (CID 23634524) is bis(2-methoxy-N-[(1R)-2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl]-4,6-bis(trifluoromethyl)benzamide);naphthalene-1,5-disulfonic acid.
What is the SMILES notation for bis(2-methoxy-N-[(1R)-2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl]-4,6-bis(trifluoromethyl)benzamide);naphthalene-1,5-disulfonic acid?
The canonical SMILES for bis(2-methoxy-N-[(1R)-2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl]-4,6-bis(trifluoromethyl)benzamide);naphthalene-1,5-disulfonic acid is COc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@H](c1ccccc1)C(C)(C)N1CCCC1.COc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@H](c1ccccc1)C(C)(C)N1CCCC1.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12.
What is the InChIKey of bis(2-methoxy-N-[(1R)-2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl]-4,6-bis(trifluoromethyl)benzamide);naphthalene-1,5-disulfonic acid?
The InChIKey is UWIFAVJHUMMDBQ-BEUCPQIGSA-N. The full InChI is InChI=1S/2C24H26F6N2O2.C10H8O6S2/c2*1-22(2,32-11-7-8-12-32)20(15-9-5-4-6-10-15)31-21(33)19-17(24(28,29)30)13-16(23(25,26)27)14-18(19)34-3;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*4-6,9-10,13-14,20H,7-8,11-12H2,1-3H3,(H,31,33);1-6H,(H,11,12,13)(H,14,15,16)/t2*20-;/m11./s1.
What are the key properties of bis(2-methoxy-N-[(1R)-2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl]-4,6-bis(trifluoromethyl)benzamide);naphthalene-1,5-disulfonic acid?
bis(2-methoxy-N-[(1R)-2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl]-4,6-bis(trifluoromethyl)benzamide);naphthalene-1,5-disulfonic acid has a molecular weight of 1265.25 g/mol, XLogP of 13.49, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methoxy-N-[(1R)-2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl]-4,6-bis(trifluoromethyl)benzamide);naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 23634524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).