[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone

C21H22F6N4O3S — CID 118483416

IUPAC[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
SMILESCS(=O)(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)c2C1
InChIInChI=1S/C21H22F6N4O3S/c1-35(33,34)31-7-4-17-16(11-31)18(29-28-17)19(32)30-5-2-12(3-6-30)13-8-14(20(22,23)24)10-15(9-13)21(25,26)27/h8-10,12H,2-7,11H2,1H3,(H,28,29)
InChIKeyXRKNSSRFHTUUGW-UHFFFAOYSA-N
MW524.49 g/mol
LogP3.78
Rot. Bonds3

About [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone

[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone (PubChem CID 118483416) has the molecular formula C21H22F6N4O3S and a molecular weight of 524.49 g/mol. Its IUPAC name is [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
PubChem CID118483416
Molecular FormulaC21H22F6N4O3S
Molecular Weight524.49 g/mol
Exact Mass524.13
IUPAC Name[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
SMILESCS(=O)(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)c2C1
InChIInChI=1S/C21H22F6N4O3S/c1-35(33,34)31-7-4-17-16(11-31)18(29-28-17)19(32)30-5-2-12(3-6-30)13-8-14(20(22,23)24)10-15(9-13)21(25,26)27/h8-10,12H,2-7,11H2,1H3,(H,28,29)
InChIKeyXRKNSSRFHTUUGW-UHFFFAOYSA-N
XLogP3.78
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
The IUPAC name of [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone (CID 118483416) is [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone.
What is the SMILES notation for [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
The canonical SMILES for [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone is CS(=O)(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)c2C1.
What is the InChIKey of [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
The InChIKey is XRKNSSRFHTUUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N4O3S/c1-35(33,34)31-7-4-17-16(11-31)18(29-28-17)19(32)30-5-2-12(3-6-30)13-8-14(20(22,23)24)10-15(9-13)21(25,26)27/h8-10,12H,2-7,11H2,1H3,(H,28,29).
What are the key properties of [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone has a molecular weight of 524.49 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone is sourced from PubChem (CID 118483416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).