N-[3-[4-[(9R)-9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propyl]methanesulfonamide

C22H22F3N3O3S — CID 59492886

IUPACN-[3-[4-[(9R)-9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propyl]methanesulfonamide
SMILESCc1cc(-c2cnn(CCCNS(C)(=O)=O)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C22H22F3N3O3S/c1-14-10-17(15-12-26-28(13-15)9-5-8-27-32(2,30)31)20-16-6-3-4-7-18(16)21(29,19(20)11-14)22(23,24)25/h3-4,6-7,10-13,27,29H,5,8-9H2,1-2H3/t21-/m1/s1
InChIKeyJKFPZRASTXNGRU-OAQYLSRUSA-N
MW465.50 g/mol
LogP3.58
Rot. Bonds6

About N-[3-[4-[(9R)-9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propyl]methanesulfonamide

N-[3-[4-[(9R)-9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propyl]methanesulfonamide (PubChem CID 59492886) has the molecular formula C22H22F3N3O3S and a molecular weight of 465.50 g/mol. Its IUPAC name is N-[3-[4-[(9R)-9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[(9R)-9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propyl]methanesulfonamide
PubChem CID59492886
Molecular FormulaC22H22F3N3O3S
Molecular Weight465.50 g/mol
Exact Mass465.13
IUPAC NameN-[3-[4-[(9R)-9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propyl]methanesulfonamide
SMILESCc1cc(-c2cnn(CCCNS(C)(=O)=O)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C22H22F3N3O3S/c1-14-10-17(15-12-26-28(13-15)9-5-8-27-32(2,30)31)20-16-6-3-4-7-18(16)21(29,19(20)11-14)22(23,24)25/h3-4,6-7,10-13,27,29H,5,8-9H2,1-2H3/t21-/m1/s1
InChIKeyJKFPZRASTXNGRU-OAQYLSRUSA-N
XLogP3.58
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(9R)-9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[(9R)-9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propyl]methanesulfonamide (CID 59492886) is N-[3-[4-[(9R)-9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[(9R)-9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[(9R)-9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propyl]methanesulfonamide is Cc1cc(-c2cnn(CCCNS(C)(=O)=O)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2.
What is the InChIKey of N-[3-[4-[(9R)-9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propyl]methanesulfonamide?
The InChIKey is JKFPZRASTXNGRU-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H22F3N3O3S/c1-14-10-17(15-12-26-28(13-15)9-5-8-27-32(2,30)31)20-16-6-3-4-7-18(16)21(29,19(20)11-14)22(23,24)25/h3-4,6-7,10-13,27,29H,5,8-9H2,1-2H3/t21-/m1/s1.
What are the key properties of N-[3-[4-[(9R)-9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propyl]methanesulfonamide?
N-[3-[4-[(9R)-9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propyl]methanesulfonamide has a molecular weight of 465.50 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(9R)-9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propyl]methanesulfonamide is sourced from PubChem (CID 59492886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).