2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(3-methyl-4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide

C31H33F7N4O3S — CID 11319881

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(3-methyl-4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCc1cc(F)ccc1-c1cc(N2CCN(S(C)(=O)=O)C(C)C2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H33F7N4O3S/c1-18-11-23(32)7-8-24(18)25-15-27(41-9-10-42(19(2)17-41)46(6,44)45)39-16-26(25)40(5)28(43)29(3,4)20-12-21(30(33,34)35)14-22(13-20)31(36,37)38/h7-8,11-16,19H,9-10,17H2,1-6H3
InChIKeyKIWPQCODGUAEAZ-UHFFFAOYSA-N
MW674.68 g/mol
LogP6.64
Rot. Bonds6

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(3-methyl-4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(3-methyl-4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 11319881) has the molecular formula C31H33F7N4O3S and a molecular weight of 674.68 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(3-methyl-4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(3-methyl-4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide
PubChem CID11319881
Molecular FormulaC31H33F7N4O3S
Molecular Weight674.68 g/mol
Exact Mass674.22
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(3-methyl-4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCc1cc(F)ccc1-c1cc(N2CCN(S(C)(=O)=O)C(C)C2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H33F7N4O3S/c1-18-11-23(32)7-8-24(18)25-15-27(41-9-10-42(19(2)17-41)46(6,44)45)39-16-26(25)40(5)28(43)29(3,4)20-12-21(30(33,34)35)14-22(13-20)31(36,37)38/h7-8,11-16,19H,9-10,17H2,1-6H3
InChIKeyKIWPQCODGUAEAZ-UHFFFAOYSA-N
XLogP6.64
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.68
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(3-methyl-4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(3-methyl-4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide (CID 11319881) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(3-methyl-4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(3-methyl-4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(3-methyl-4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide is Cc1cc(F)ccc1-c1cc(N2CCN(S(C)(=O)=O)C(C)C2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(3-methyl-4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide?
The InChIKey is KIWPQCODGUAEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F7N4O3S/c1-18-11-23(32)7-8-24(18)25-15-27(41-9-10-42(19(2)17-41)46(6,44)45)39-16-26(25)40(5)28(43)29(3,4)20-12-21(30(33,34)35)14-22(13-20)31(36,37)38/h7-8,11-16,19H,9-10,17H2,1-6H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(3-methyl-4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(3-methyl-4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 674.68 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(3-methyl-4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 11319881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).