2-cyclohexyl-N-[5-[3-[(6-fluoro-4-methyl-3-pyridinyl)sulfamoyl]-4-methylphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid

C27H30F4N4O5S2 — CID 160991685

IUPAC2-cyclohexyl-N-[5-[3-[(6-fluoro-4-methyl-3-pyridinyl)sulfamoyl]-4-methylphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(F)ncc1NS(=O)(=O)c1cc(-c2sc(NC(=O)CC3CCCCC3)nc2C)ccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29FN4O3S2.C2HF3O2/c1-15-9-10-19(13-21(15)35(32,33)30-20-14-27-22(26)11-16(20)2)24-17(3)28-25(34-24)29-23(31)12-18-7-5-4-6-8-18;3-2(4,5)1(6)7/h9-11,13-14,18,30H,4-8,12H2,1-3H3,(H,28,29,31);(H,6,7)
InChIKeyHSTRXQNFSOLMQT-UHFFFAOYSA-N
MW630.69 g/mol
LogP6.61
Rot. Bonds7

About 2-cyclohexyl-N-[5-[3-[(6-fluoro-4-methyl-3-pyridinyl)sulfamoyl]-4-methylphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid

2-cyclohexyl-N-[5-[3-[(6-fluoro-4-methyl-3-pyridinyl)sulfamoyl]-4-methylphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 160991685) has the molecular formula C27H30F4N4O5S2 and a molecular weight of 630.69 g/mol. Its IUPAC name is 2-cyclohexyl-N-[5-[3-[(6-fluoro-4-methyl-3-pyridinyl)sulfamoyl]-4-methylphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-cyclohexyl-N-[5-[3-[(6-fluoro-4-methyl-3-pyridinyl)sulfamoyl]-4-methylphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID160991685
Molecular FormulaC27H30F4N4O5S2
Molecular Weight630.69 g/mol
Exact Mass630.16
IUPAC Name2-cyclohexyl-N-[5-[3-[(6-fluoro-4-methyl-3-pyridinyl)sulfamoyl]-4-methylphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(F)ncc1NS(=O)(=O)c1cc(-c2sc(NC(=O)CC3CCCCC3)nc2C)ccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29FN4O3S2.C2HF3O2/c1-15-9-10-19(13-21(15)35(32,33)30-20-14-27-22(26)11-16(20)2)24-17(3)28-25(34-24)29-23(31)12-18-7-5-4-6-8-18;3-2(4,5)1(6)7/h9-11,13-14,18,30H,4-8,12H2,1-3H3,(H,28,29,31);(H,6,7)
InChIKeyHSTRXQNFSOLMQT-UHFFFAOYSA-N
XLogP6.61
TPSA138.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.69
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[5-[3-[(6-fluoro-4-methyl-3-pyridinyl)sulfamoyl]-4-methylphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-cyclohexyl-N-[5-[3-[(6-fluoro-4-methyl-3-pyridinyl)sulfamoyl]-4-methylphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid (CID 160991685) is 2-cyclohexyl-N-[5-[3-[(6-fluoro-4-methyl-3-pyridinyl)sulfamoyl]-4-methylphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-cyclohexyl-N-[5-[3-[(6-fluoro-4-methyl-3-pyridinyl)sulfamoyl]-4-methylphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-cyclohexyl-N-[5-[3-[(6-fluoro-4-methyl-3-pyridinyl)sulfamoyl]-4-methylphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid is Cc1cc(F)ncc1NS(=O)(=O)c1cc(-c2sc(NC(=O)CC3CCCCC3)nc2C)ccc1C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-cyclohexyl-N-[5-[3-[(6-fluoro-4-methyl-3-pyridinyl)sulfamoyl]-4-methylphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is HSTRXQNFSOLMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3S2.C2HF3O2/c1-15-9-10-19(13-21(15)35(32,33)30-20-14-27-22(26)11-16(20)2)24-17(3)28-25(34-24)29-23(31)12-18-7-5-4-6-8-18;3-2(4,5)1(6)7/h9-11,13-14,18,30H,4-8,12H2,1-3H3,(H,28,29,31);(H,6,7).
What are the key properties of 2-cyclohexyl-N-[5-[3-[(6-fluoro-4-methyl-3-pyridinyl)sulfamoyl]-4-methylphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid?
2-cyclohexyl-N-[5-[3-[(6-fluoro-4-methyl-3-pyridinyl)sulfamoyl]-4-methylphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 630.69 g/mol, XLogP of 6.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[5-[3-[(6-fluoro-4-methyl-3-pyridinyl)sulfamoyl]-4-methylphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160991685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).