N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide

C25H33ClF3N5O3S — CID 11853696

IUPACN-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide
SMILESCC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C25H33ClF3N5O3S/c1-3-20-17-33(24-23(26)14-19(15-30-24)31-38(2,35)36)12-13-34(20)21-8-10-32(11-9-21)16-18-4-6-22(7-5-18)37-25(27,28)29/h4-7,14-15,20-21,31H,3,8-13,16-17H2,1-2H3/t20-/m0/s1
InChIKeyMFWUJJPLDXBFGR-FQEVSTJZSA-N
MW576.09 g/mol
LogP4.57
Rot. Bonds8

About N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide

N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 11853696) has the molecular formula C25H33ClF3N5O3S and a molecular weight of 576.09 g/mol. Its IUPAC name is N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide
PubChem CID11853696
Molecular FormulaC25H33ClF3N5O3S
Molecular Weight576.09 g/mol
Exact Mass575.19
IUPAC NameN-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide
SMILESCC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C25H33ClF3N5O3S/c1-3-20-17-33(24-23(26)14-19(15-30-24)31-38(2,35)36)12-13-34(20)21-8-10-32(11-9-21)16-18-4-6-22(7-5-18)37-25(27,28)29/h4-7,14-15,20-21,31H,3,8-13,16-17H2,1-2H3/t20-/m0/s1
InChIKeyMFWUJJPLDXBFGR-FQEVSTJZSA-N
XLogP4.57
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.09
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide with MolForge

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Related Compounds

5-chloro-4-N-[(4-methoxyphenyl)methyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
CID 155665855
4-N-[5-chloro-4-[6-[[4-(trifluoromethoxy)phenyl]methylamino]pyridin-2-yl]pyridin-2-yl]cyclohexane-1,4-diamine
CID 68405528
6-(4-methylpiperazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-3-amine
CID 71848017
1-[1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 155541966
4-Fluoro-N-(6-{4-[(4-methoxyphenyl)methyl]piperazin-1-YL}pyridin-3-YL)benzene-1-sulfonamide
CID 46042199
4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 2741665
N-[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridin-3-yl]methanesulfonamide
CID 11853698
(2S)-4-(3-chloro-5-pyrazol-1-ylpyridin-2-yl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine
CID 11856344
3-Chloro-2-[4-[[4-(1-methylsulfonylpiperidin-4-yl)phenoxy]methyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 25253002
1-Methylsulfonyl-4-[[4-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]oxyphenyl]methyl]piperazine
CID 44481052
3-[[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridin-3-yl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione
CID 57762077
3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridin-3-yl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione
CID 57762085

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide (CID 11853696) is N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide is CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is MFWUJJPLDXBFGR-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H33ClF3N5O3S/c1-3-20-17-33(24-23(26)14-19(15-30-24)31-38(2,35)36)12-13-34(20)21-8-10-32(11-9-21)16-18-4-6-22(7-5-18)37-25(27,28)29/h4-7,14-15,20-21,31H,3,8-13,16-17H2,1-2H3/t20-/m0/s1.
What are the key properties of N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide?
N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 576.09 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 11853696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).