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

C23H26F3N5O3S — CID 22143196

IUPAC2-amino-N-[2-[[4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCSc1ccc(C(=O)NC2CCNCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIInChI=1S/C23H26F3N5O3S/c1-35-15-5-2-13(3-6-15)21(33)31-18-8-9-28-11-19(18)30-20(32)12-29-22(34)16-10-14(23(24,25)26)4-7-17(16)27/h2-7,10,18-19,28H,8-9,11-12,27H2,1H3,(H,29,34)(H,30,32)(H,31,33)
InChIKeyFUTBXMDGBHHNLB-UHFFFAOYSA-N
MW509.55 g/mol
LogP2.02
Rot. Bonds7

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

2-amino-N-[2-[[4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 22143196) has the molecular formula C23H26F3N5O3S and a molecular weight of 509.55 g/mol. Its IUPAC name is 2-amino-N-[2-[[4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-amino-N-[2-[[4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID22143196
Molecular FormulaC23H26F3N5O3S
Molecular Weight509.55 g/mol
Exact Mass509.17
IUPAC Name2-amino-N-[2-[[4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCSc1ccc(C(=O)NC2CCNCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIInChI=1S/C23H26F3N5O3S/c1-35-15-5-2-13(3-6-15)21(33)31-18-8-9-28-11-19(18)30-20(32)12-29-22(34)16-10-14(23(24,25)26)4-7-17(16)27/h2-7,10,18-19,28H,8-9,11-12,27H2,1H3,(H,29,34)(H,30,32)(H,31,33)
InChIKeyFUTBXMDGBHHNLB-UHFFFAOYSA-N
XLogP2.02
TPSA125.35 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.55
LogP ≤ 52.02
H-Bond Donors ≤ 55
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-[[4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-amino-N-[2-[[4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 22143196) is 2-amino-N-[2-[[4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-amino-N-[2-[[4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-amino-N-[2-[[4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is CSc1ccc(C(=O)NC2CCNCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1.
What is the InChIKey of 2-amino-N-[2-[[4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is FUTBXMDGBHHNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O3S/c1-35-15-5-2-13(3-6-15)21(33)31-18-8-9-28-11-19(18)30-20(32)12-29-22(34)16-10-14(23(24,25)26)4-7-17(16)27/h2-7,10,18-19,28H,8-9,11-12,27H2,1H3,(H,29,34)(H,30,32)(H,31,33).
What are the key properties of 2-amino-N-[2-[[4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
2-amino-N-[2-[[4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 509.55 g/mol, XLogP of 2.02, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[[4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 22143196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).