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

C23H28F3N5O2S — CID 22143293

IUPAC2-amino-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCSc1ccc(CNC2CCNCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIInChI=1S/C23H28F3N5O2S/c1-34-16-5-2-14(3-6-16)11-29-19-8-9-28-12-20(19)31-21(32)13-30-22(33)17-10-15(23(24,25)26)4-7-18(17)27/h2-7,10,19-20,28-29H,8-9,11-13,27H2,1H3,(H,30,33)(H,31,32)
InChIKeyRZNILJFESMQPTO-UHFFFAOYSA-N
MW495.57 g/mol
LogP2.38
Rot. Bonds8

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

2-amino-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 22143293) has the molecular formula C23H28F3N5O2S and a molecular weight of 495.57 g/mol. Its IUPAC name is 2-amino-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-amino-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID22143293
Molecular FormulaC23H28F3N5O2S
Molecular Weight495.57 g/mol
Exact Mass495.19
IUPAC Name2-amino-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCSc1ccc(CNC2CCNCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIInChI=1S/C23H28F3N5O2S/c1-34-16-5-2-14(3-6-16)11-29-19-8-9-28-12-20(19)31-21(32)13-30-22(33)17-10-15(23(24,25)26)4-7-18(17)27/h2-7,10,19-20,28-29H,8-9,11-13,27H2,1H3,(H,30,33)(H,31,32)
InChIKeyRZNILJFESMQPTO-UHFFFAOYSA-N
XLogP2.38
TPSA108.28 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 52.38
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-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-amino-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 22143293) is 2-amino-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-amino-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-amino-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is CSc1ccc(CNC2CCNCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1.
What is the InChIKey of 2-amino-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is RZNILJFESMQPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O2S/c1-34-16-5-2-14(3-6-16)11-29-19-8-9-28-12-20(19)31-21(32)13-30-22(33)17-10-15(23(24,25)26)4-7-18(17)27/h2-7,10,19-20,28-29H,8-9,11-13,27H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 2-amino-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
2-amino-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 495.57 g/mol, XLogP of 2.38, 8 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-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 22143293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).