N-[(3,5-difluorophenyl)methyl]-1-methyl-N-[2-[(1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl)amino]-2-oxoethyl]piperidin-1-ium-2-carboxamide

C28H32F2N5O4+ — CID 59581333

IUPACN-[(3,5-difluorophenyl)methyl]-1-methyl-N-[2-[(1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl)amino]-2-oxoethyl]piperidin-1-ium-2-carboxamide
SMILESCN1C(=O)NC(=O)C12Cc1ccc(NC(=O)CN(Cc3cc(F)cc(F)c3)C(=O)C3CCCC[NH+]3C)cc1C2
InChIInChI=1S/C28H31F2N5O4/c1-33-8-4-3-5-23(33)25(37)35(15-17-9-20(29)12-21(30)10-17)16-24(36)31-22-7-6-18-13-28(14-19(18)11-22)26(38)32-27(39)34(28)2/h6-7,9-12,23H,3-5,8,13-16H2,1-2H3,(H,31,36)(H,32,38,39)/p+1
InChIKeyPNDGUBWFRUYDHC-UHFFFAOYSA-O
MW540.59 g/mol
LogP1.02
Rot. Bonds6

About N-[(3,5-difluorophenyl)methyl]-1-methyl-N-[2-[(1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl)amino]-2-oxoethyl]piperidin-1-ium-2-carboxamide

N-[(3,5-difluorophenyl)methyl]-1-methyl-N-[2-[(1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl)amino]-2-oxoethyl]piperidin-1-ium-2-carboxamide (PubChem CID 59581333) has the molecular formula C28H32F2N5O4+ and a molecular weight of 540.59 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-1-methyl-N-[2-[(1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl)amino]-2-oxoethyl]piperidin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-1-methyl-N-[2-[(1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl)amino]-2-oxoethyl]piperidin-1-ium-2-carboxamide
PubChem CID59581333
Molecular FormulaC28H32F2N5O4+
Molecular Weight540.59 g/mol
Exact Mass540.24
IUPAC NameN-[(3,5-difluorophenyl)methyl]-1-methyl-N-[2-[(1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl)amino]-2-oxoethyl]piperidin-1-ium-2-carboxamide
SMILESCN1C(=O)NC(=O)C12Cc1ccc(NC(=O)CN(Cc3cc(F)cc(F)c3)C(=O)C3CCCC[NH+]3C)cc1C2
InChIInChI=1S/C28H31F2N5O4/c1-33-8-4-3-5-23(33)25(37)35(15-17-9-20(29)12-21(30)10-17)16-24(36)31-22-7-6-18-13-28(14-19(18)11-22)26(38)32-27(39)34(28)2/h6-7,9-12,23H,3-5,8,13-16H2,1-2H3,(H,31,36)(H,32,38,39)/p+1
InChIKeyPNDGUBWFRUYDHC-UHFFFAOYSA-O
XLogP1.02
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-1-methyl-N-[2-[(1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl)amino]-2-oxoethyl]piperidin-1-ium-2-carboxamide?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-1-methyl-N-[2-[(1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl)amino]-2-oxoethyl]piperidin-1-ium-2-carboxamide (CID 59581333) is N-[(3,5-difluorophenyl)methyl]-1-methyl-N-[2-[(1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl)amino]-2-oxoethyl]piperidin-1-ium-2-carboxamide.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-1-methyl-N-[2-[(1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl)amino]-2-oxoethyl]piperidin-1-ium-2-carboxamide?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-1-methyl-N-[2-[(1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl)amino]-2-oxoethyl]piperidin-1-ium-2-carboxamide is CN1C(=O)NC(=O)C12Cc1ccc(NC(=O)CN(Cc3cc(F)cc(F)c3)C(=O)C3CCCC[NH+]3C)cc1C2.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-1-methyl-N-[2-[(1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl)amino]-2-oxoethyl]piperidin-1-ium-2-carboxamide?
The InChIKey is PNDGUBWFRUYDHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H31F2N5O4/c1-33-8-4-3-5-23(33)25(37)35(15-17-9-20(29)12-21(30)10-17)16-24(36)31-22-7-6-18-13-28(14-19(18)11-22)26(38)32-27(39)34(28)2/h6-7,9-12,23H,3-5,8,13-16H2,1-2H3,(H,31,36)(H,32,38,39)/p+1.
What are the key properties of N-[(3,5-difluorophenyl)methyl]-1-methyl-N-[2-[(1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl)amino]-2-oxoethyl]piperidin-1-ium-2-carboxamide?
N-[(3,5-difluorophenyl)methyl]-1-methyl-N-[2-[(1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl)amino]-2-oxoethyl]piperidin-1-ium-2-carboxamide has a molecular weight of 540.59 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-1-methyl-N-[2-[(1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl)amino]-2-oxoethyl]piperidin-1-ium-2-carboxamide is sourced from PubChem (CID 59581333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).