methane;4-methylbenzenesulfonic acid;N-[(1S)-1-phenylethyl]hydroxylamine;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;2-[(E)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpent-4-enyl]pyrimidine;hydrofluoride

C63H83F7N12O9S3 — CID 159888487

IUPACmethane;4-methylbenzenesulfonic acid;N-[(1S)-1-phenylethyl]hydroxylamine;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;2-[(E)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpent-4-enyl]pyrimidine;hydrofluoride
SMILESC.C.C[C@@H](c1ccccc1)N(O)C(CCCc1ncccn1)CS(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.C[C@H](NO)c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.F.O=S(=O)(/C=C/CCCc1ncccn1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C27H33F3N6O3S.C19H22F3N5O2S.C8H11NO.C7H8O3S.2CH4.FH/c1-21(22-7-3-2-4-8-22)36(37)24(9-5-10-25-31-13-6-14-32-25)20-40(38,39)35-17-15-34(16-18-35)26-12-11-23(19-33-26)27(28,29)30;20-19(21,22)16-6-7-18(25-15-16)26-10-12-27(13-11-26)30(28,29)14-3-1-2-5-17-23-8-4-9-24-17;1-7(9-10)8-5-3-2-4-6-8;1-6-2-4-7(5-3-6)11(8,9)10;;;/h2-4,6-8,11-14,19,21,24,37H,5,9-10,15-18,20H2,1H3;3-4,6-9,14-15H,1-2,5,10-13H2;2-7,9-10H,1H3;2-5H,1H3,(H,8,9,10);2*1H4;1H/b;14-3+;;;;;/t21-,24?;;7-;;;;/m0.0..../s1
InChIKeyFCNGEMBMSMAWLY-SZTXRZKDSA-N
MW1381.62 g/mol
LogP11.46
Rot. Bonds21

About methane;4-methylbenzenesulfonic acid;N-[(1S)-1-phenylethyl]hydroxylamine;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;2-[(E)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpent-4-enyl]pyrimidine;hydrofluoride

methane;4-methylbenzenesulfonic acid;N-[(1S)-1-phenylethyl]hydroxylamine;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;2-[(E)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpent-4-enyl]pyrimidine;hydrofluoride (PubChem CID 159888487) has the molecular formula C63H83F7N12O9S3 and a molecular weight of 1381.62 g/mol. Its IUPAC name is methane;4-methylbenzenesulfonic acid;N-[(1S)-1-phenylethyl]hydroxylamine;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;2-[(E)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpent-4-enyl]pyrimidine;hydrofluoride.

Molecular Properties

Compound Namemethane;4-methylbenzenesulfonic acid;N-[(1S)-1-phenylethyl]hydroxylamine;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;2-[(E)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpent-4-enyl]pyrimidine;hydrofluoride
PubChem CID159888487
Molecular FormulaC63H83F7N12O9S3
Molecular Weight1381.62 g/mol
Exact Mass1380.55
IUPAC Namemethane;4-methylbenzenesulfonic acid;N-[(1S)-1-phenylethyl]hydroxylamine;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;2-[(E)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpent-4-enyl]pyrimidine;hydrofluoride
SMILESC.C.C[C@@H](c1ccccc1)N(O)C(CCCc1ncccn1)CS(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.C[C@H](NO)c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.F.O=S(=O)(/C=C/CCCc1ncccn1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C27H33F3N6O3S.C19H22F3N5O2S.C8H11NO.C7H8O3S.2CH4.FH/c1-21(22-7-3-2-4-8-22)36(37)24(9-5-10-25-31-13-6-14-32-25)20-40(38,39)35-17-15-34(16-18-35)26-12-11-23(19-33-26)27(28,29)30;20-19(21,22)16-6-7-18(25-15-16)26-10-12-27(13-11-26)30(28,29)14-3-1-2-5-17-23-8-4-9-24-17;1-7(9-10)8-5-3-2-4-6-8;1-6-2-4-7(5-3-6)11(8,9)10;;;/h2-4,6-8,11-14,19,21,24,37H,5,9-10,15-18,20H2,1H3;3-4,6-9,14-15H,1-2,5,10-13H2;2-7,9-10H,1H3;2-5H,1H3,(H,8,9,10);2*1H4;1H/b;14-3+;;;;;/t21-,24?;;7-;;;;/m0.0..../s1
InChIKeyFCNGEMBMSMAWLY-SZTXRZKDSA-N
XLogP11.46
TPSA268.68 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001381.62
LogP ≤ 511.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methane;4-methylbenzenesulfonic acid;N-[(1S)-1-phenylethyl]hydroxylamine;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;2-[(E)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpent-4-enyl]pyrimidine;hydrofluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methane;4-methylbenzenesulfonic acid;N-[(1S)-1-phenylethyl]hydroxylamine;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;2-[(E)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpent-4-enyl]pyrimidine;hydrofluoride?
The IUPAC name of methane;4-methylbenzenesulfonic acid;N-[(1S)-1-phenylethyl]hydroxylamine;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;2-[(E)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpent-4-enyl]pyrimidine;hydrofluoride (CID 159888487) is methane;4-methylbenzenesulfonic acid;N-[(1S)-1-phenylethyl]hydroxylamine;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;2-[(E)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpent-4-enyl]pyrimidine;hydrofluoride.
What is the SMILES notation for methane;4-methylbenzenesulfonic acid;N-[(1S)-1-phenylethyl]hydroxylamine;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;2-[(E)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpent-4-enyl]pyrimidine;hydrofluoride?
The canonical SMILES for methane;4-methylbenzenesulfonic acid;N-[(1S)-1-phenylethyl]hydroxylamine;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;2-[(E)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpent-4-enyl]pyrimidine;hydrofluoride is C.C.C[C@@H](c1ccccc1)N(O)C(CCCc1ncccn1)CS(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.C[C@H](NO)c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.F.O=S(=O)(/C=C/CCCc1ncccn1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of methane;4-methylbenzenesulfonic acid;N-[(1S)-1-phenylethyl]hydroxylamine;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;2-[(E)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpent-4-enyl]pyrimidine;hydrofluoride?
The InChIKey is FCNGEMBMSMAWLY-SZTXRZKDSA-N. The full InChI is InChI=1S/C27H33F3N6O3S.C19H22F3N5O2S.C8H11NO.C7H8O3S.2CH4.FH/c1-21(22-7-3-2-4-8-22)36(37)24(9-5-10-25-31-13-6-14-32-25)20-40(38,39)35-17-15-34(16-18-35)26-12-11-23(19-33-26)27(28,29)30;20-19(21,22)16-6-7-18(25-15-16)26-10-12-27(13-11-26)30(28,29)14-3-1-2-5-17-23-8-4-9-24-17;1-7(9-10)8-5-3-2-4-6-8;1-6-2-4-7(5-3-6)11(8,9)10;;;/h2-4,6-8,11-14,19,21,24,37H,5,9-10,15-18,20H2,1H3;3-4,6-9,14-15H,1-2,5,10-13H2;2-7,9-10H,1H3;2-5H,1H3,(H,8,9,10);2*1H4;1H/b;14-3+;;;;;/t21-,24?;;7-;;;;/m0.0..../s1.
What are the key properties of methane;4-methylbenzenesulfonic acid;N-[(1S)-1-phenylethyl]hydroxylamine;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;2-[(E)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpent-4-enyl]pyrimidine;hydrofluoride?
methane;4-methylbenzenesulfonic acid;N-[(1S)-1-phenylethyl]hydroxylamine;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;2-[(E)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpent-4-enyl]pyrimidine;hydrofluoride has a molecular weight of 1381.62 g/mol, XLogP of 11.46, 21 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-methylbenzenesulfonic acid;N-[(1S)-1-phenylethyl]hydroxylamine;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;2-[(E)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpent-4-enyl]pyrimidine;hydrofluoride is sourced from PubChem (CID 159888487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).