3,3-diamino-2-(1-cyclohexylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide

C28H49F2N8O2+ — CID 123235721

IUPAC3,3-diamino-2-(1-cyclohexylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCC(F)C1N1CCC(CN2CCCC2=O)CC1)C1NCC(F)C[N+]1=C1CCCCC1
InChIInChI=1S/C28H48F2N8O2/c29-19-13-34-27(38(17-19)20-5-2-1-3-6-20)24(26(31)32)28(40)35-22-15-33-14-21(30)25(22)36-11-8-18(9-12-36)16-37-10-4-7-23(37)39/h18-19,21-22,24-27,33-34H,1-17,31-32H2/p+1
InChIKeyLCHBYGLZGUHSQR-UHFFFAOYSA-O
MW567.75 g/mol
LogP-0.34
Rot. Bonds7

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

3,3-diamino-2-(1-cyclohexylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123235721) has the molecular formula C28H49F2N8O2+ and a molecular weight of 567.75 g/mol. Its IUPAC name is 3,3-diamino-2-(1-cyclohexylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(1-cyclohexylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID123235721
Molecular FormulaC28H49F2N8O2+
Molecular Weight567.75 g/mol
Exact Mass567.39
IUPAC Name3,3-diamino-2-(1-cyclohexylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCC(F)C1N1CCC(CN2CCCC2=O)CC1)C1NCC(F)C[N+]1=C1CCCCC1
InChIInChI=1S/C28H48F2N8O2/c29-19-13-34-27(38(17-19)20-5-2-1-3-6-20)24(26(31)32)28(40)35-22-15-33-14-21(30)25(22)36-11-8-18(9-12-36)16-37-10-4-7-23(37)39/h18-19,21-22,24-27,33-34H,1-17,31-32H2/p+1
InChIKeyLCHBYGLZGUHSQR-UHFFFAOYSA-O
XLogP-0.34
TPSA131.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.75
LogP ≤ 5-0.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 123529539
3,3-diamino-2-(4-fluoro-4,5,6,7,7a,8,9,10,11,11a-decahydro-3H-2-benzazonin-1-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 123696762
3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
CID 123906158
3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]propanamide
CID 123961608
3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]propanamide
CID 124023742
2-amino-N-[4-[4-(1-azabicyclo[2.2.1]heptane-4-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-9-heptan-4-yl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide
CID 134321883
3,3-diamino-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)-N-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 155150889
3,3-diamino-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)-N-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 156302460
3,3-diamino-2-(1-cyclohexylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-[4-[(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide
CID 169885877

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(1-cyclohexylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(1-cyclohexylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide (CID 123235721) is 3,3-diamino-2-(1-cyclohexylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(1-cyclohexylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(1-cyclohexylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCC(F)C1N1CCC(CN2CCCC2=O)CC1)C1NCC(F)C[N+]1=C1CCCCC1.
What is the InChIKey of 3,3-diamino-2-(1-cyclohexylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is LCHBYGLZGUHSQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H48F2N8O2/c29-19-13-34-27(38(17-19)20-5-2-1-3-6-20)24(26(31)32)28(40)35-22-15-33-14-21(30)25(22)36-11-8-18(9-12-36)16-37-10-4-7-23(37)39/h18-19,21-22,24-27,33-34H,1-17,31-32H2/p+1.
What are the key properties of 3,3-diamino-2-(1-cyclohexylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(1-cyclohexylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 567.75 g/mol, XLogP of -0.34, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(1-cyclohexylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123235721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).