N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C23H27F3N4O2S — CID 22143200

IUPACN-[2-[[4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCSc1ccc(CNC2CCNCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H27F3N4O2S/c1-33-18-7-5-15(6-8-18)12-28-19-9-10-27-13-20(19)30-21(31)14-29-22(32)16-3-2-4-17(11-16)23(24,25)26/h2-8,11,19-20,27-28H,9-10,12-14H2,1H3,(H,29,32)(H,30,31)
InChIKeySAQHQBAGPCZQKM-UHFFFAOYSA-N
MW480.56 g/mol
LogP2.79
Rot. Bonds8

About N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 22143200) has the molecular formula C23H27F3N4O2S and a molecular weight of 480.56 g/mol. Its IUPAC name is N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID22143200
Molecular FormulaC23H27F3N4O2S
Molecular Weight480.56 g/mol
Exact Mass480.18
IUPAC NameN-[2-[[4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCSc1ccc(CNC2CCNCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H27F3N4O2S/c1-33-18-7-5-15(6-8-18)12-28-19-9-10-27-13-20(19)30-21(31)14-29-22(32)16-3-2-4-17(11-16)23(24,25)26/h2-8,11,19-20,27-28H,9-10,12-14H2,1H3,(H,29,32)(H,30,31)
InChIKeySAQHQBAGPCZQKM-UHFFFAOYSA-N
XLogP2.79
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 22143334
N-((S)-1-((1S,2R,4R)-4-(isopropyl(methyl)amino)-2-(tosylmethyl)cyclohexyl)-2-oxopyrrolidin-3-yl)-3-(trifluoromethyl)benzamide
CID 46886536
N-(2-((1S,2R,4R)-4-(isopropyl(methyl)amino)-2-(phenylsulfonylmethyl)cyclohexylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 46865774
4-(difluoromethylsulfonyl)-N-(1-phenylethyl)benzamide
CID 4877182
N-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 4963699
N-[(E)-3-(4-methylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5337316
N-(2-((1S,2R,4R)-4-acetamido-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10129107
N-(2-((1S,2R,4R)-4-amino-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10152864
(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-(tert-butylamino)-1-oxopropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethylthio)benzamide
CID 10165716
N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10195882
N-(2-((1S,2R,4R)-4-(methylamino)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10218403
N,N-Diethyl-4-[(4-methylsulfanyl-phenyl)-piperidin-4-ylidene-methyl]-benzamide
CID 10692042

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 22143200) is N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CSc1ccc(CNC2CCNCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SAQHQBAGPCZQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O2S/c1-33-18-7-5-15(6-8-18)12-28-19-9-10-27-13-20(19)30-21(31)14-29-22(32)16-3-2-4-17(11-16)23(24,25)26/h2-8,11,19-20,27-28H,9-10,12-14H2,1H3,(H,29,32)(H,30,31).
What are the key properties of N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 480.56 g/mol, XLogP of 2.79, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 22143200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).