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

C30H34F3N7O2S — CID 147616635

IUPAC3-[4-[[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-2-sulfonamide
SMILESCc1cc(C(F)(F)F)c(NC2CCN(c3ccccc3C#N)CC2)cc1CN1CCN(c2cccnc2S(N)(=O)=O)CC1
InChIInChI=1S/C30H34F3N7O2S/c1-21-17-25(30(31,32)33)26(37-24-8-11-39(12-9-24)27-6-3-2-5-22(27)19-34)18-23(21)20-38-13-15-40(16-14-38)28-7-4-10-36-29(28)43(35,41)42/h2-7,10,17-18,24,37H,8-9,11-16,20H2,1H3,(H2,35,41,42)
InChIKeyGDBBSOQSIOZRBT-UHFFFAOYSA-N
MW613.71 g/mol
LogP4.33
Rot. Bonds7

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

3-[4-[[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-2-sulfonamide (PubChem CID 147616635) has the molecular formula C30H34F3N7O2S and a molecular weight of 613.71 g/mol. Its IUPAC name is 3-[4-[[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-2-sulfonamide.

Molecular Properties

Compound Name3-[4-[[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-2-sulfonamide
PubChem CID147616635
Molecular FormulaC30H34F3N7O2S
Molecular Weight613.71 g/mol
Exact Mass613.24
IUPAC Name3-[4-[[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-2-sulfonamide
SMILESCc1cc(C(F)(F)F)c(NC2CCN(c3ccccc3C#N)CC2)cc1CN1CCN(c2cccnc2S(N)(=O)=O)CC1
InChIInChI=1S/C30H34F3N7O2S/c1-21-17-25(30(31,32)33)26(37-24-8-11-39(12-9-24)27-6-3-2-5-22(27)19-34)18-23(21)20-38-13-15-40(16-14-38)28-7-4-10-36-29(28)43(35,41)42/h2-7,10,17-18,24,37H,8-9,11-16,20H2,1H3,(H2,35,41,42)
InChIKeyGDBBSOQSIOZRBT-UHFFFAOYSA-N
XLogP4.33
TPSA118.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.71
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-2-sulfonamide?
The IUPAC name of 3-[4-[[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-2-sulfonamide (CID 147616635) is 3-[4-[[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-2-sulfonamide.
What is the SMILES notation for 3-[4-[[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-2-sulfonamide?
The canonical SMILES for 3-[4-[[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-2-sulfonamide is Cc1cc(C(F)(F)F)c(NC2CCN(c3ccccc3C#N)CC2)cc1CN1CCN(c2cccnc2S(N)(=O)=O)CC1.
What is the InChIKey of 3-[4-[[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-2-sulfonamide?
The InChIKey is GDBBSOQSIOZRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7O2S/c1-21-17-25(30(31,32)33)26(37-24-8-11-39(12-9-24)27-6-3-2-5-22(27)19-34)18-23(21)20-38-13-15-40(16-14-38)28-7-4-10-36-29(28)43(35,41)42/h2-7,10,17-18,24,37H,8-9,11-16,20H2,1H3,(H2,35,41,42).
What are the key properties of 3-[4-[[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-2-sulfonamide?
3-[4-[[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-2-sulfonamide has a molecular weight of 613.71 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-2-sulfonamide is sourced from PubChem (CID 147616635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).