3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

About 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 144642058) has the molecular formula C28H51FN8O3 and a molecular weight of 566.77 g/mol. Its IUPAC name is 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name	3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID	144642058
Molecular Formula	C28H51FN8O3
Molecular Weight	566.77 g/mol
Exact Mass	566.41
IUPAC Name	3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILES	NC(N)C(C(=O)NC1CNCCC1N1CCC(C(=O)N2CCOCC2)CC1)C1NCC(F)CN1C1CCCCC1
InChI	InChI=1S/C28H51FN8O3/c29-20-16-33-26(37(18-20)21-4-2-1-3-5-21)24(25(30)31)27(38)34-22-17-32-9-6-23(22)35-10-7-19(8-11-35)28(39)36-12-14-40-15-13-36/h19-26,32-33H,1-18,30-31H2,(H,34,38)
InChIKey	DCORSEPRYKAVBU-UHFFFAOYSA-N
XLogP	-0.83
TPSA	141.22 Å²
H-Bond Donors	5
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.77
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 144642058) is 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCCC1N1CCC(C(=O)N2CCOCC2)CC1)C1NCC(F)CN1C1CCCCC1.

What is the InChIKey of 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The InChIKey is DCORSEPRYKAVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51FN8O3/c29-20-16-33-26(37(18-20)21-4-2-1-3-5-21)24(25(30)31)27(38)34-22-17-32-9-6-23(22)35-10-7-19(8-11-35)28(39)36-12-14-40-15-13-36/h19-26,32-33H,1-18,30-31H2,(H,34,38).

What are the key properties of 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 566.77 g/mol, XLogP of -0.83, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 144642058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).