3,3-diamino-2-[5-(cyanomethyl)-3-cyclohexyl-4,5-dihydro-2H-pyrimidin-1-ium-2-yl]-N-[4-(2,2,2-trifluoroethoxy)piperidin-3-yl]propanamide

About 3,3-diamino-2-[5-(cyanomethyl)-3-cyclohexyl-4,5-dihydro-2H-pyrimidin-1-ium-2-yl]-N-[4-(2,2,2-trifluoroethoxy)piperidin-3-yl]propanamide

3,3-diamino-2-[5-(cyanomethyl)-3-cyclohexyl-4,5-dihydro-2H-pyrimidin-1-ium-2-yl]-N-[4-(2,2,2-trifluoroethoxy)piperidin-3-yl]propanamide (PubChem CID 144642077) has the molecular formula C22H37F3N7O2+ and a molecular weight of 488.58 g/mol. Its IUPAC name is 3,3-diamino-2-[5-(cyanomethyl)-3-cyclohexyl-4,5-dihydro-2H-pyrimidin-1-ium-2-yl]-N-[4-(2,2,2-trifluoroethoxy)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name	3,3-diamino-2-[5-(cyanomethyl)-3-cyclohexyl-4,5-dihydro-2H-pyrimidin-1-ium-2-yl]-N-[4-(2,2,2-trifluoroethoxy)piperidin-3-yl]propanamide
PubChem CID	144642077
Molecular Formula	C22H37F3N7O2+
Molecular Weight	488.58 g/mol
Exact Mass	488.30
IUPAC Name	3,3-diamino-2-[5-(cyanomethyl)-3-cyclohexyl-4,5-dihydro-2H-pyrimidin-1-ium-2-yl]-N-[4-(2,2,2-trifluoroethoxy)piperidin-3-yl]propanamide
SMILES	N#CCC1C=[NH+]C(C(C(=O)NC2CNCCC2OCC(F)(F)F)C(N)N)N(C2CCCCC2)C1
InChI	InChI=1S/C22H36F3N7O2/c23-22(24,25)13-34-17-7-9-29-11-16(17)31-21(33)18(19(27)28)20-30-10-14(6-8-26)12-32(20)15-4-2-1-3-5-15/h10,14-20,29H,1-7,9,11-13,27-28H2,(H,31,33)/p+1
InChIKey	XZRYPUVCPOIZAY-UHFFFAOYSA-O
XLogP	-1.07
TPSA	143.40 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-[5-(cyanomethyl)-3-cyclohexyl-4,5-dihydro-2H-pyrimidin-1-ium-2-yl]-N-[4-(2,2,2-trifluoroethoxy)piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-[5-(cyanomethyl)-3-cyclohexyl-4,5-dihydro-2H-pyrimidin-1-ium-2-yl]-N-[4-(2,2,2-trifluoroethoxy)piperidin-3-yl]propanamide (CID 144642077) is 3,3-diamino-2-[5-(cyanomethyl)-3-cyclohexyl-4,5-dihydro-2H-pyrimidin-1-ium-2-yl]-N-[4-(2,2,2-trifluoroethoxy)piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-[5-(cyanomethyl)-3-cyclohexyl-4,5-dihydro-2H-pyrimidin-1-ium-2-yl]-N-[4-(2,2,2-trifluoroethoxy)piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-[5-(cyanomethyl)-3-cyclohexyl-4,5-dihydro-2H-pyrimidin-1-ium-2-yl]-N-[4-(2,2,2-trifluoroethoxy)piperidin-3-yl]propanamide is N#CCC1C=[NH+]C(C(C(=O)NC2CNCCC2OCC(F)(F)F)C(N)N)N(C2CCCCC2)C1.

What is the InChIKey of 3,3-diamino-2-[5-(cyanomethyl)-3-cyclohexyl-4,5-dihydro-2H-pyrimidin-1-ium-2-yl]-N-[4-(2,2,2-trifluoroethoxy)piperidin-3-yl]propanamide?

The InChIKey is XZRYPUVCPOIZAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H36F3N7O2/c23-22(24,25)13-34-17-7-9-29-11-16(17)31-21(33)18(19(27)28)20-30-10-14(6-8-26)12-32(20)15-4-2-1-3-5-15/h10,14-20,29H,1-7,9,11-13,27-28H2,(H,31,33)/p+1.

What are the key properties of 3,3-diamino-2-[5-(cyanomethyl)-3-cyclohexyl-4,5-dihydro-2H-pyrimidin-1-ium-2-yl]-N-[4-(2,2,2-trifluoroethoxy)piperidin-3-yl]propanamide?

3,3-diamino-2-[5-(cyanomethyl)-3-cyclohexyl-4,5-dihydro-2H-pyrimidin-1-ium-2-yl]-N-[4-(2,2,2-trifluoroethoxy)piperidin-3-yl]propanamide has a molecular weight of 488.58 g/mol, XLogP of -1.07, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-[5-(cyanomethyl)-3-cyclohexyl-4,5-dihydro-2H-pyrimidin-1-ium-2-yl]-N-[4-(2,2,2-trifluoroethoxy)piperidin-3-yl]propanamide is sourced from PubChem (CID 144642077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).