bis(4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide);4-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide;formic acid

C91H97Cl3F9N15O15S3 — CID 158221635

IUPACbis(4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide);4-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide;formic acid
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1cc(Cl)c(S(=O)(=O)Nc2ccncn2)cn1.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cnc(O[C@H]3CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C)cc2Cl)c(OC)c1.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cnc(O[C@H]3CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C)cc2Cl)c(OC)c1.O=CO
InChIInChI=1S/2C33H35ClF3N5O5S.C24H25ClF3N5O3S.CH2O2/c2*1-41(2)27-15-22(21-6-5-7-24(14-21)33(35,36)37)9-11-28(27)47-32-17-26(34)30(18-39-32)48(43,44)42(31-12-13-38-20-40-31)19-23-8-10-25(45-3)16-29(23)46-4;1-33(2)19-11-16(15-4-3-5-17(10-15)24(26,27)28)6-7-20(19)36-23-12-18(25)21(13-30-23)37(34,35)32-22-8-9-29-14-31-22;2-1-3/h2*5-8,10,12-14,16-18,20,22,27-28H,9,11,15,19H2,1-4H3;3-5,8-10,12-14,16,19-20H,6-7,11H2,1-2H3,(H,29,31,32);1H,(H,2,3)/t2*22-,27-,28-;16-,19-,20-;/m000./s1
InChIKeyGDHTXGUAXKUILP-NYKKPRCHSA-N
MW2014.41 g/mol
LogP17.89
Rot. Bonds29

About bis(4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide);4-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide;formic acid

bis(4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide);4-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide;formic acid (PubChem CID 158221635) has the molecular formula C91H97Cl3F9N15O15S3 and a molecular weight of 2014.41 g/mol. Its IUPAC name is bis(4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide);4-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide;formic acid.

Molecular Properties

Compound Namebis(4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide);4-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide;formic acid
PubChem CID158221635
Molecular FormulaC91H97Cl3F9N15O15S3
Molecular Weight2014.41 g/mol
Exact Mass2011.54
IUPAC Namebis(4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide);4-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide;formic acid
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1cc(Cl)c(S(=O)(=O)Nc2ccncn2)cn1.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cnc(O[C@H]3CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C)cc2Cl)c(OC)c1.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cnc(O[C@H]3CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C)cc2Cl)c(OC)c1.O=CO
InChIInChI=1S/2C33H35ClF3N5O5S.C24H25ClF3N5O3S.CH2O2/c2*1-41(2)27-15-22(21-6-5-7-24(14-21)33(35,36)37)9-11-28(27)47-32-17-26(34)30(18-39-32)48(43,44)42(31-12-13-38-20-40-31)19-23-8-10-25(45-3)16-29(23)46-4;1-33(2)19-11-16(15-4-3-5-17(10-15)24(26,27)28)6-7-20(19)36-23-12-18(25)21(13-30-23)37(34,35)32-22-8-9-29-14-31-22;2-1-3/h2*5-8,10,12-14,16-18,20,22,27-28H,9,11,15,19H2,1-4H3;3-5,8-10,12-14,16,19-20H,6-7,11H2,1-2H3,(H,29,31,32);1H,(H,2,3)/t2*22-,27-,28-;16-,19-,20-;/m000./s1
InChIKeyGDHTXGUAXKUILP-NYKKPRCHSA-N
XLogP17.89
TPSA348.57 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds29
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002014.41
LogP ≤ 517.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze bis(4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide);4-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide;formic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide);4-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide;formic acid?
The IUPAC name of bis(4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide);4-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide;formic acid (CID 158221635) is bis(4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide);4-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide;formic acid.
What is the SMILES notation for bis(4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide);4-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide;formic acid?
The canonical SMILES for bis(4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide);4-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide;formic acid is CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1cc(Cl)c(S(=O)(=O)Nc2ccncn2)cn1.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cnc(O[C@H]3CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C)cc2Cl)c(OC)c1.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cnc(O[C@H]3CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C)cc2Cl)c(OC)c1.O=CO.
What is the InChIKey of bis(4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide);4-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide;formic acid?
The InChIKey is GDHTXGUAXKUILP-NYKKPRCHSA-N. The full InChI is InChI=1S/2C33H35ClF3N5O5S.C24H25ClF3N5O3S.CH2O2/c2*1-41(2)27-15-22(21-6-5-7-24(14-21)33(35,36)37)9-11-28(27)47-32-17-26(34)30(18-39-32)48(43,44)42(31-12-13-38-20-40-31)19-23-8-10-25(45-3)16-29(23)46-4;1-33(2)19-11-16(15-4-3-5-17(10-15)24(26,27)28)6-7-20(19)36-23-12-18(25)21(13-30-23)37(34,35)32-22-8-9-29-14-31-22;2-1-3/h2*5-8,10,12-14,16-18,20,22,27-28H,9,11,15,19H2,1-4H3;3-5,8-10,12-14,16,19-20H,6-7,11H2,1-2H3,(H,29,31,32);1H,(H,2,3)/t2*22-,27-,28-;16-,19-,20-;/m000./s1.
What are the key properties of bis(4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide);4-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide;formic acid?
bis(4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide);4-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide;formic acid has a molecular weight of 2014.41 g/mol, XLogP of 17.89, 29 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide);4-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide;formic acid is sourced from PubChem (CID 158221635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).