N-[3-[(5R)-5-(3,3-dimethylpyrrolidine-1-carbonyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide

C30H34F4N4O3S — CID 162173926

IUPACN-[3-[(5R)-5-(3,3-dimethylpyrrolidine-1-carbonyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCC1(C)CCN(C(=O)[C@@]2(C)CN=C(C34CC(N(Cc5ccc(C(F)(F)F)cc5)S(=O)(=O)c5ccc(F)cc5)(C3)C4)N2)C1
InChIInChI=1S/C30H34F4N4O3S/c1-26(2)12-13-37(19-26)25(39)27(3)18-35-24(36-27)28-15-29(16-28,17-28)38(42(40,41)23-10-8-22(31)9-11-23)14-20-4-6-21(7-5-20)30(32,33)34/h4-11H,12-19H2,1-3H3,(H,35,36)/t27-,28?,29?/m1/s1
InChIKeyZODJKLRVUDOMGF-JMYZALGVSA-N
MW606.69 g/mol
LogP4.98
Rot. Bonds7

About N-[3-[(5R)-5-(3,3-dimethylpyrrolidine-1-carbonyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide

N-[3-[(5R)-5-(3,3-dimethylpyrrolidine-1-carbonyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 162173926) has the molecular formula C30H34F4N4O3S and a molecular weight of 606.69 g/mol. Its IUPAC name is N-[3-[(5R)-5-(3,3-dimethylpyrrolidine-1-carbonyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(5R)-5-(3,3-dimethylpyrrolidine-1-carbonyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
PubChem CID162173926
Molecular FormulaC30H34F4N4O3S
Molecular Weight606.69 g/mol
Exact Mass606.23
IUPAC NameN-[3-[(5R)-5-(3,3-dimethylpyrrolidine-1-carbonyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCC1(C)CCN(C(=O)[C@@]2(C)CN=C(C34CC(N(Cc5ccc(C(F)(F)F)cc5)S(=O)(=O)c5ccc(F)cc5)(C3)C4)N2)C1
InChIInChI=1S/C30H34F4N4O3S/c1-26(2)12-13-37(19-26)25(39)27(3)18-35-24(36-27)28-15-29(16-28,17-28)38(42(40,41)23-10-8-22(31)9-11-23)14-20-4-6-21(7-5-20)30(32,33)34/h4-11H,12-19H2,1-3H3,(H,35,36)/t27-,28?,29?/m1/s1
InChIKeyZODJKLRVUDOMGF-JMYZALGVSA-N
XLogP4.98
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.69
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-[(5R)-5-(3,3-dimethylpyrrolidine-1-carbonyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5R)-5-(3,3-dimethylpyrrolidine-1-carbonyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-[3-[(5R)-5-(3,3-dimethylpyrrolidine-1-carbonyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (CID 162173926) is N-[3-[(5R)-5-(3,3-dimethylpyrrolidine-1-carbonyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[(5R)-5-(3,3-dimethylpyrrolidine-1-carbonyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-[3-[(5R)-5-(3,3-dimethylpyrrolidine-1-carbonyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is CC1(C)CCN(C(=O)[C@@]2(C)CN=C(C34CC(N(Cc5ccc(C(F)(F)F)cc5)S(=O)(=O)c5ccc(F)cc5)(C3)C4)N2)C1.
What is the InChIKey of N-[3-[(5R)-5-(3,3-dimethylpyrrolidine-1-carbonyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is ZODJKLRVUDOMGF-JMYZALGVSA-N. The full InChI is InChI=1S/C30H34F4N4O3S/c1-26(2)12-13-37(19-26)25(39)27(3)18-35-24(36-27)28-15-29(16-28,17-28)38(42(40,41)23-10-8-22(31)9-11-23)14-20-4-6-21(7-5-20)30(32,33)34/h4-11H,12-19H2,1-3H3,(H,35,36)/t27-,28?,29?/m1/s1.
What are the key properties of N-[3-[(5R)-5-(3,3-dimethylpyrrolidine-1-carbonyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
N-[3-[(5R)-5-(3,3-dimethylpyrrolidine-1-carbonyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 606.69 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5R)-5-(3,3-dimethylpyrrolidine-1-carbonyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 162173926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).