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

C24H44FN7O2 — CID 123645118

IUPAC3,3-diamino-2-(2-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methyl-2-oxopiperidin-4-yl)piperidin-3-yl]propanamide
SMILESCN1CCC(C2CCNCC2NC(=O)C(C(N)N)C2(C3CCCCC3)NCC(F)CN2)CC1=O
InChIInChI=1S/C24H44FN7O2/c1-32-10-8-15(11-20(32)33)18-7-9-28-14-19(18)31-23(34)21(22(26)27)24(16-5-3-2-4-6-16)29-12-17(25)13-30-24/h15-19,21-22,28-30H,2-14,26-27H2,1H3,(H,31,34)
InChIKeyXFCOLWFINIODSZ-UHFFFAOYSA-N
MW481.66 g/mol
LogP-0.38
Rot. Bonds6

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

3,3-diamino-2-(2-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methyl-2-oxopiperidin-4-yl)piperidin-3-yl]propanamide (PubChem CID 123645118) has the molecular formula C24H44FN7O2 and a molecular weight of 481.66 g/mol. Its IUPAC name is 3,3-diamino-2-(2-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methyl-2-oxopiperidin-4-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(2-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methyl-2-oxopiperidin-4-yl)piperidin-3-yl]propanamide
PubChem CID123645118
Molecular FormulaC24H44FN7O2
Molecular Weight481.66 g/mol
Exact Mass481.35
IUPAC Name3,3-diamino-2-(2-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methyl-2-oxopiperidin-4-yl)piperidin-3-yl]propanamide
SMILESCN1CCC(C2CCNCC2NC(=O)C(C(N)N)C2(C3CCCCC3)NCC(F)CN2)CC1=O
InChIInChI=1S/C24H44FN7O2/c1-32-10-8-15(11-20(32)33)18-7-9-28-14-19(18)31-23(34)21(22(26)27)24(16-5-3-2-4-6-16)29-12-17(25)13-30-24/h15-19,21-22,28-30H,2-14,26-27H2,1H3,(H,31,34)
InChIKeyXFCOLWFINIODSZ-UHFFFAOYSA-N
XLogP-0.38
TPSA137.54 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 5-0.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(2-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methyl-2-oxopiperidin-4-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(2-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methyl-2-oxopiperidin-4-yl)piperidin-3-yl]propanamide (CID 123645118) is 3,3-diamino-2-(2-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methyl-2-oxopiperidin-4-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(2-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methyl-2-oxopiperidin-4-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(2-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methyl-2-oxopiperidin-4-yl)piperidin-3-yl]propanamide is CN1CCC(C2CCNCC2NC(=O)C(C(N)N)C2(C3CCCCC3)NCC(F)CN2)CC1=O.
What is the InChIKey of 3,3-diamino-2-(2-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methyl-2-oxopiperidin-4-yl)piperidin-3-yl]propanamide?
The InChIKey is XFCOLWFINIODSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44FN7O2/c1-32-10-8-15(11-20(32)33)18-7-9-28-14-19(18)31-23(34)21(22(26)27)24(16-5-3-2-4-6-16)29-12-17(25)13-30-24/h15-19,21-22,28-30H,2-14,26-27H2,1H3,(H,31,34).
What are the key properties of 3,3-diamino-2-(2-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methyl-2-oxopiperidin-4-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-(2-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methyl-2-oxopiperidin-4-yl)piperidin-3-yl]propanamide has a molecular weight of 481.66 g/mol, XLogP of -0.38, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(2-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methyl-2-oxopiperidin-4-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 123645118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).