5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(2,5-dimethyl-1H-pyrrol-3-yl)imidazolidine-2,4-dione

About 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(2,5-dimethyl-1H-pyrrol-3-yl)imidazolidine-2,4-dione

5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(2,5-dimethyl-1H-pyrrol-3-yl)imidazolidine-2,4-dione (PubChem CID 141489086) has the molecular formula C23H27F2N5O3 and a molecular weight of 459.50 g/mol. Its IUPAC name is 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(2,5-dimethyl-1H-pyrrol-3-yl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name	5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(2,5-dimethyl-1H-pyrrol-3-yl)imidazolidine-2,4-dione
PubChem CID	141489086
Molecular Formula	C23H27F2N5O3
Molecular Weight	459.50 g/mol
Exact Mass	459.21
IUPAC Name	5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(2,5-dimethyl-1H-pyrrol-3-yl)imidazolidine-2,4-dione
SMILES	Cc1cc(C2(CCC(=O)N3CCN(c4cc(F)cc(F)c4)[C@@H](C)C3)NC(=O)NC2=O)c(C)[nH]1
InChI	InChI=1S/C23H27F2N5O3/c1-13-8-19(15(3)26-13)23(21(32)27-22(33)28-23)5-4-20(31)29-6-7-30(14(2)12-29)18-10-16(24)9-17(25)11-18/h8-11,14,26H,4-7,12H2,1-3H3,(H2,27,28,32,33)/t14-,23?/m0/s1
InChIKey	KPAKJXKULHAGQR-JRQMZCAUSA-N
XLogP	2.46
TPSA	97.54 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.50
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(2,5-dimethyl-1H-pyrrol-3-yl)imidazolidine-2,4-dione?

The IUPAC name of 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(2,5-dimethyl-1H-pyrrol-3-yl)imidazolidine-2,4-dione (CID 141489086) is 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(2,5-dimethyl-1H-pyrrol-3-yl)imidazolidine-2,4-dione.

What is the SMILES notation for 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(2,5-dimethyl-1H-pyrrol-3-yl)imidazolidine-2,4-dione?

The canonical SMILES for 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(2,5-dimethyl-1H-pyrrol-3-yl)imidazolidine-2,4-dione is Cc1cc(C2(CCC(=O)N3CCN(c4cc(F)cc(F)c4)[C@@H](C)C3)NC(=O)NC2=O)c(C)[nH]1.

What is the InChIKey of 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(2,5-dimethyl-1H-pyrrol-3-yl)imidazolidine-2,4-dione?

The InChIKey is KPAKJXKULHAGQR-JRQMZCAUSA-N. The full InChI is InChI=1S/C23H27F2N5O3/c1-13-8-19(15(3)26-13)23(21(32)27-22(33)28-23)5-4-20(31)29-6-7-30(14(2)12-29)18-10-16(24)9-17(25)11-18/h8-11,14,26H,4-7,12H2,1-3H3,(H2,27,28,32,33)/t14-,23?/m0/s1.

What are the key properties of 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(2,5-dimethyl-1H-pyrrol-3-yl)imidazolidine-2,4-dione?

5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(2,5-dimethyl-1H-pyrrol-3-yl)imidazolidine-2,4-dione has a molecular weight of 459.50 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(2,5-dimethyl-1H-pyrrol-3-yl)imidazolidine-2,4-dione is sourced from PubChem (CID 141489086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).