2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

C24H28F3N5O3S — CID 22143255

IUPAC2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCSc1ccc(C(=O)NC2CCN(C)CC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIInChI=1S/C24H28F3N5O3S/c1-32-10-9-19(31-22(34)14-3-6-16(36-2)7-4-14)20(13-32)30-21(33)12-29-23(35)17-11-15(24(25,26)27)5-8-18(17)28/h3-8,11,19-20H,9-10,12-13,28H2,1-2H3,(H,29,35)(H,30,33)(H,31,34)
InChIKeyJZTKKQOTCBZVAE-UHFFFAOYSA-N
MW523.58 g/mol
LogP2.36
Rot. Bonds7

About 2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 22143255) has the molecular formula C24H28F3N5O3S and a molecular weight of 523.58 g/mol. Its IUPAC name is 2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID22143255
Molecular FormulaC24H28F3N5O3S
Molecular Weight523.58 g/mol
Exact Mass523.19
IUPAC Name2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCSc1ccc(C(=O)NC2CCN(C)CC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIInChI=1S/C24H28F3N5O3S/c1-32-10-9-19(31-22(34)14-3-6-16(36-2)7-4-14)20(13-32)30-21(33)12-29-23(35)17-11-15(24(25,26)27)5-8-18(17)28/h3-8,11,19-20H,9-10,12-13,28H2,1-2H3,(H,29,35)(H,30,33)(H,31,34)
InChIKeyJZTKKQOTCBZVAE-UHFFFAOYSA-N
XLogP2.36
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 22143255) is 2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is CSc1ccc(C(=O)NC2CCN(C)CC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1.
What is the InChIKey of 2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is JZTKKQOTCBZVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O3S/c1-32-10-9-19(31-22(34)14-3-6-16(36-2)7-4-14)20(13-32)30-21(33)12-29-23(35)17-11-15(24(25,26)27)5-8-18(17)28/h3-8,11,19-20H,9-10,12-13,28H2,1-2H3,(H,29,35)(H,30,33)(H,31,34).
What are the key properties of 2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 523.58 g/mol, XLogP of 2.36, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 22143255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).