4-[[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

About 4-[[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 159491664) has the molecular formula C28H34F3N7O2 and a molecular weight of 557.62 g/mol. Its IUPAC name is 4-[[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name	4-[[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID	159491664
Molecular Formula	C28H34F3N7O2
Molecular Weight	557.62 g/mol
Exact Mass	557.27
IUPAC Name	4-[[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILES	CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NCC#N)n3)cc2)CC1
InChI	InChI=1S/C28H34F3N7O2/c1-37-14-10-21(11-15-37)38(2)26(40)18-6-8-20(9-7-18)35-27-34-17-23(28(29,30)31)24(36-27)16-19-4-3-5-22(19)25(39)33-13-12-32/h6-9,17,19,21-22H,3-5,10-11,13-16H2,1-2H3,(H,33,39)(H,34,35,36)/t19-,22-/m0/s1
InChIKey	MVOFBXVQRMZFJT-UGKGYDQZSA-N
XLogP	4.00
TPSA	114.25 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.62
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 159491664) is 4-[[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 4-[[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 4-[[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NCC#N)n3)cc2)CC1.

What is the InChIKey of 4-[[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is MVOFBXVQRMZFJT-UGKGYDQZSA-N. The full InChI is InChI=1S/C28H34F3N7O2/c1-37-14-10-21(11-15-37)38(2)26(40)18-6-8-20(9-7-18)35-27-34-17-23(28(29,30)31)24(36-27)16-19-4-3-5-22(19)25(39)33-13-12-32/h6-9,17,19,21-22H,3-5,10-11,13-16H2,1-2H3,(H,33,39)(H,34,35,36)/t19-,22-/m0/s1.

What are the key properties of 4-[[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

4-[[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 557.62 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 159491664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).