4-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-sulfonamide

C30H32F3N7O3S — CID 134493305

IUPAC4-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-sulfonamide
SMILESCc1cc(C(F)(F)F)c(NC2CCN(c3ccccc3C#N)CC2)cc1C(=O)N1CCN(c2ccncc2S(N)(=O)=O)CC1
InChIInChI=1S/C30H32F3N7O3S/c1-20-16-24(30(31,32)33)25(37-22-7-10-38(11-8-22)26-5-3-2-4-21(26)18-34)17-23(20)29(41)40-14-12-39(13-15-40)27-6-9-36-19-28(27)44(35,42)43/h2-6,9,16-17,19,22,37H,7-8,10-15H2,1H3,(H2,35,42,43)
InChIKeyMUBTVUQJUCWZEY-UHFFFAOYSA-N
MW627.69 g/mol
LogP3.97
Rot. Bonds6

About 4-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-sulfonamide

4-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-sulfonamide (PubChem CID 134493305) has the molecular formula C30H32F3N7O3S and a molecular weight of 627.69 g/mol. Its IUPAC name is 4-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name4-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-sulfonamide
PubChem CID134493305
Molecular FormulaC30H32F3N7O3S
Molecular Weight627.69 g/mol
Exact Mass627.22
IUPAC Name4-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-sulfonamide
SMILESCc1cc(C(F)(F)F)c(NC2CCN(c3ccccc3C#N)CC2)cc1C(=O)N1CCN(c2ccncc2S(N)(=O)=O)CC1
InChIInChI=1S/C30H32F3N7O3S/c1-20-16-24(30(31,32)33)25(37-22-7-10-38(11-8-22)26-5-3-2-4-21(26)18-34)17-23(20)29(41)40-14-12-39(13-15-40)27-6-9-36-19-28(27)44(35,42)43/h2-6,9,16-17,19,22,37H,7-8,10-15H2,1H3,(H2,35,42,43)
InChIKeyMUBTVUQJUCWZEY-UHFFFAOYSA-N
XLogP3.97
TPSA135.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.69
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-sulfonamide?
The IUPAC name of 4-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-sulfonamide (CID 134493305) is 4-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 4-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-sulfonamide?
The canonical SMILES for 4-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-sulfonamide is Cc1cc(C(F)(F)F)c(NC2CCN(c3ccccc3C#N)CC2)cc1C(=O)N1CCN(c2ccncc2S(N)(=O)=O)CC1.
What is the InChIKey of 4-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-sulfonamide?
The InChIKey is MUBTVUQJUCWZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N7O3S/c1-20-16-24(30(31,32)33)25(37-22-7-10-38(11-8-22)26-5-3-2-4-21(26)18-34)17-23(20)29(41)40-14-12-39(13-15-40)27-6-9-36-19-28(27)44(35,42)43/h2-6,9,16-17,19,22,37H,7-8,10-15H2,1H3,(H2,35,42,43).
What are the key properties of 4-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-sulfonamide?
4-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-sulfonamide has a molecular weight of 627.69 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 134493305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).