(4-chlorophenyl)-[3-[5-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazol-4-yl]methanone

C28H20ClF4N5O4S — CID 122616954

IUPAC(4-chlorophenyl)-[3-[5-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazol-4-yl]methanone
SMILESCc1nc(C(F)(F)F)cn1-c1ccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)cc1-n1nncc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H20ClF4N5O4S/c1-15-35-26(28(31,32)33)13-37(15)22-8-5-17(18-9-21(30)20(14-39)25(11-18)43(2,41)42)10-23(22)38-24(12-34-36-38)27(40)16-3-6-19(29)7-4-16/h3-13,39H,14H2,1-2H3
InChIKeyCIBQJBBFCVKELT-UHFFFAOYSA-N
MW634.01 g/mol
LogP5.37
Rot. Bonds7

About (4-chlorophenyl)-[3-[5-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazol-4-yl]methanone

(4-chlorophenyl)-[3-[5-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazol-4-yl]methanone (PubChem CID 122616954) has the molecular formula C28H20ClF4N5O4S and a molecular weight of 634.01 g/mol. Its IUPAC name is (4-chlorophenyl)-[3-[5-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazol-4-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[3-[5-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazol-4-yl]methanone
PubChem CID122616954
Molecular FormulaC28H20ClF4N5O4S
Molecular Weight634.01 g/mol
Exact Mass633.09
IUPAC Name(4-chlorophenyl)-[3-[5-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazol-4-yl]methanone
SMILESCc1nc(C(F)(F)F)cn1-c1ccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)cc1-n1nncc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H20ClF4N5O4S/c1-15-35-26(28(31,32)33)13-37(15)22-8-5-17(18-9-21(30)20(14-39)25(11-18)43(2,41)42)10-23(22)38-24(12-34-36-38)27(40)16-3-6-19(29)7-4-16/h3-13,39H,14H2,1-2H3
InChIKeyCIBQJBBFCVKELT-UHFFFAOYSA-N
XLogP5.37
TPSA119.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.01
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[3-[5-[3-chloro-4-(trifluoromethoxy)phenyl]triazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 122616859
[2-fluoro-4-[3-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]triazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol
CID 90447200
[2-chloro-4-[3-[5-(3,4-dichlorophenyl)triazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol
CID 122616858
[2-fluoro-6-methylsulfonyl-4-[4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-3-[3-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]phenyl]methanol
CID 90447381
[4-[3-[5-(3,4-dichlorophenyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 90447328
5-[(4-chlorophenyl)methyl]-1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole
CID 90446963
[4-[4-(5-chloro-2,4-dimethylimidazol-1-yl)-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 122627682
[2-chloro-4-[3-[5-(2,4-dichlorophenyl)-4,5-dihydrotriazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol
CID 123170183
[4-[3-[2-ethyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 90447333
2-[3-[3-[5-(4-chlorobenzoyl)triazol-1-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]phenyl]-2-methylpropanamide
CID 122627737
1-[5-[4-(ethoxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
CID 122616936
1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethyl)phenyl]triazole
CID 122616833

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[3-[5-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazol-4-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[3-[5-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazol-4-yl]methanone (CID 122616954) is (4-chlorophenyl)-[3-[5-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazol-4-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[3-[5-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazol-4-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[3-[5-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazol-4-yl]methanone is Cc1nc(C(F)(F)F)cn1-c1ccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)cc1-n1nncc1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-[3-[5-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazol-4-yl]methanone?
The InChIKey is CIBQJBBFCVKELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF4N5O4S/c1-15-35-26(28(31,32)33)13-37(15)22-8-5-17(18-9-21(30)20(14-39)25(11-18)43(2,41)42)10-23(22)38-24(12-34-36-38)27(40)16-3-6-19(29)7-4-16/h3-13,39H,14H2,1-2H3.
What are the key properties of (4-chlorophenyl)-[3-[5-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazol-4-yl]methanone?
(4-chlorophenyl)-[3-[5-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazol-4-yl]methanone has a molecular weight of 634.01 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[3-[5-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazol-4-yl]methanone is sourced from PubChem (CID 122616954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).