N-[2-[[1-acetyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C25H29F3N4O3S — CID 22143314

IUPACN-[2-[[1-acetyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCSc1ccc(CNC2CCN(C(C)=O)CC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H29F3N4O3S/c1-16(33)32-11-10-21(29-13-17-6-8-20(36-2)9-7-17)22(15-32)31-23(34)14-30-24(35)18-4-3-5-19(12-18)25(26,27)28/h3-9,12,21-22,29H,10-11,13-15H2,1-2H3,(H,30,35)(H,31,34)
InChIKeyJZPMYTFIIOECOU-UHFFFAOYSA-N
MW522.59 g/mol
LogP3.05
Rot. Bonds8

About N-[2-[[1-acetyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[1-acetyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 22143314) has the molecular formula C25H29F3N4O3S and a molecular weight of 522.59 g/mol. Its IUPAC name is N-[2-[[1-acetyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[1-acetyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID22143314
Molecular FormulaC25H29F3N4O3S
Molecular Weight522.59 g/mol
Exact Mass522.19
IUPAC NameN-[2-[[1-acetyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCSc1ccc(CNC2CCN(C(C)=O)CC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H29F3N4O3S/c1-16(33)32-11-10-21(29-13-17-6-8-20(36-2)9-7-17)22(15-32)31-23(34)14-30-24(35)18-4-3-5-19(12-18)25(26,27)28/h3-9,12,21-22,29H,10-11,13-15H2,1-2H3,(H,30,35)(H,31,34)
InChIKeyJZPMYTFIIOECOU-UHFFFAOYSA-N
XLogP3.05
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-acetyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[1-acetyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 22143314) is N-[2-[[1-acetyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[1-acetyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[1-acetyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CSc1ccc(CNC2CCN(C(C)=O)CC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[2-[[1-acetyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JZPMYTFIIOECOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3S/c1-16(33)32-11-10-21(29-13-17-6-8-20(36-2)9-7-17)22(15-32)31-23(34)14-30-24(35)18-4-3-5-19(12-18)25(26,27)28/h3-9,12,21-22,29H,10-11,13-15H2,1-2H3,(H,30,35)(H,31,34).
What are the key properties of N-[2-[[1-acetyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[1-acetyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 522.59 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-acetyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 22143314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).