N-[1-[4-[[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

C25H35F3N6O4S — CID 139413176

IUPACN-[1-[4-[[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCC(C)(O)C1CCN(c2cc(CN3CCN(C(=O)n4ccc(NS(C)(=O)=O)n4)CC3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C25H35F3N6O4S/c1-24(2,36)19-6-9-32(10-7-19)21-16-18(4-5-20(21)25(26,27)28)17-31-12-14-33(15-13-31)23(35)34-11-8-22(29-34)30-39(3,37)38/h4-5,8,11,16,19,36H,6-7,9-10,12-15,17H2,1-3H3,(H,29,30)
InChIKeyUUXAIFMCMFTZIE-UHFFFAOYSA-N
MW572.65 g/mol
LogP3.05
Rot. Bonds6

About N-[1-[4-[[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

N-[1-[4-[[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 139413176) has the molecular formula C25H35F3N6O4S and a molecular weight of 572.65 g/mol. Its IUPAC name is N-[1-[4-[[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
PubChem CID139413176
Molecular FormulaC25H35F3N6O4S
Molecular Weight572.65 g/mol
Exact Mass572.24
IUPAC NameN-[1-[4-[[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCC(C)(O)C1CCN(c2cc(CN3CCN(C(=O)n4ccc(NS(C)(=O)=O)n4)CC3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C25H35F3N6O4S/c1-24(2,36)19-6-9-32(10-7-19)21-16-18(4-5-20(21)25(26,27)28)17-31-12-14-33(15-13-31)23(35)34-11-8-22(29-34)30-39(3,37)38/h4-5,8,11,16,19,36H,6-7,9-10,12-15,17H2,1-3H3,(H,29,30)
InChIKeyUUXAIFMCMFTZIE-UHFFFAOYSA-N
XLogP3.05
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.65
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[4-[[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 139413176) is N-[1-[4-[[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-[[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[4-[[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is CC(C)(O)C1CCN(c2cc(CN3CCN(C(=O)n4ccc(NS(C)(=O)=O)n4)CC3)ccc2C(F)(F)F)CC1.
What is the InChIKey of N-[1-[4-[[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The InChIKey is UUXAIFMCMFTZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N6O4S/c1-24(2,36)19-6-9-32(10-7-19)21-16-18(4-5-20(21)25(26,27)28)17-31-12-14-33(15-13-31)23(35)34-11-8-22(29-34)30-39(3,37)38/h4-5,8,11,16,19,36H,6-7,9-10,12-15,17H2,1-3H3,(H,29,30).
What are the key properties of N-[1-[4-[[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
N-[1-[4-[[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 572.65 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 139413176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).