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

C24H30F3N5O2S — CID 22143334

IUPAC2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCSc1ccc(CNC2CCN(C)CC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIInChI=1S/C24H30F3N5O2S/c1-32-10-9-20(29-12-15-3-6-17(35-2)7-4-15)21(14-32)31-22(33)13-30-23(34)18-11-16(24(25,26)27)5-8-19(18)28/h3-8,11,20-21,29H,9-10,12-14,28H2,1-2H3,(H,30,34)(H,31,33)
InChIKeyHNYWXTUFPHFELD-UHFFFAOYSA-N
MW509.60 g/mol
LogP2.72
Rot. Bonds8

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

2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 22143334) has the molecular formula C24H30F3N5O2S and a molecular weight of 509.60 g/mol. Its IUPAC name is 2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID22143334
Molecular FormulaC24H30F3N5O2S
Molecular Weight509.60 g/mol
Exact Mass509.21
IUPAC Name2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCSc1ccc(CNC2CCN(C)CC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIInChI=1S/C24H30F3N5O2S/c1-32-10-9-20(29-12-15-3-6-17(35-2)7-4-15)21(14-32)31-22(33)13-30-23(34)18-11-16(24(25,26)27)5-8-19(18)28/h3-8,11,20-21,29H,9-10,12-14,28H2,1-2H3,(H,30,34)(H,31,33)
InChIKeyHNYWXTUFPHFELD-UHFFFAOYSA-N
XLogP2.72
TPSA99.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 52.72
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-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 22143334) is 2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is CSc1ccc(CNC2CCN(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-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is HNYWXTUFPHFELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O2S/c1-32-10-9-20(29-12-15-3-6-17(35-2)7-4-15)21(14-32)31-22(33)13-30-23(34)18-11-16(24(25,26)27)5-8-19(18)28/h3-8,11,20-21,29H,9-10,12-14,28H2,1-2H3,(H,30,34)(H,31,33).
What are the key properties of 2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 509.60 g/mol, XLogP of 2.72, 8 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-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 22143334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).