N-[1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

C20H25ClF3N5O3S — CID 146459040

IUPACN-[1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCN(Cc1cc(Cl)ccc1C(F)(F)F)CC1CCN(C(=O)n2ccc(NS(C)(=O)=O)n2)CC1
InChIInChI=1S/C20H25ClF3N5O3S/c1-27(13-15-11-16(21)3-4-17(15)20(22,23)24)12-14-5-8-28(9-6-14)19(30)29-10-7-18(25-29)26-33(2,31)32/h3-4,7,10-11,14H,5-6,8-9,12-13H2,1-2H3,(H,25,26)
InChIKeyUINIIEJDNULOEV-UHFFFAOYSA-N
MW507.97 g/mol
LogP3.74
Rot. Bonds6

About N-[1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

N-[1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 146459040) has the molecular formula C20H25ClF3N5O3S and a molecular weight of 507.97 g/mol. Its IUPAC name is N-[1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
PubChem CID146459040
Molecular FormulaC20H25ClF3N5O3S
Molecular Weight507.97 g/mol
Exact Mass507.13
IUPAC NameN-[1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCN(Cc1cc(Cl)ccc1C(F)(F)F)CC1CCN(C(=O)n2ccc(NS(C)(=O)=O)n2)CC1
InChIInChI=1S/C20H25ClF3N5O3S/c1-27(13-15-11-16(21)3-4-17(15)20(22,23)24)12-14-5-8-28(9-6-14)19(30)29-10-7-18(25-29)26-33(2,31)32/h3-4,7,10-11,14H,5-6,8-9,12-13H2,1-2H3,(H,25,26)
InChIKeyUINIIEJDNULOEV-UHFFFAOYSA-N
XLogP3.74
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.97
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide with MolForge

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Related Compounds

US10323038, Example 275
CID 135375634
US10323038, Example 277
CID 135375750
US10323038, Example 293
CID 135375789
US11149037, Example 11
CID 135387700
US11149037, Example 139
CID 142483178
US11149037, Example 51
CID 146518223
N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 135332109
N-[1-[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide
CID 135375518
N-[1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]acetamide
CID 135375530
N-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-4-yl]methanesulfonamide
CID 135375678
N-[1-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide
CID 135375754
N-[1-[4-[1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 135387701

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 146459040) is N-[1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is CN(Cc1cc(Cl)ccc1C(F)(F)F)CC1CCN(C(=O)n2ccc(NS(C)(=O)=O)n2)CC1.
What is the InChIKey of N-[1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The InChIKey is UINIIEJDNULOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClF3N5O3S/c1-27(13-15-11-16(21)3-4-17(15)20(22,23)24)12-14-5-8-28(9-6-14)19(30)29-10-7-18(25-29)26-33(2,31)32/h3-4,7,10-11,14H,5-6,8-9,12-13H2,1-2H3,(H,25,26).
What are the key properties of N-[1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
N-[1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 507.97 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 146459040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).