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

C21H23F2N5O3 — CID 141489087

IUPAC5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(1H-pyrrol-3-yl)imidazolidine-2,4-dione
SMILESC[C@H]1CN(C(=O)CCC2(c3cc[nH]c3)NC(=O)NC2=O)CCN1c1cc(F)cc(F)c1
InChIInChI=1S/C21H23F2N5O3/c1-13-12-27(6-7-28(13)17-9-15(22)8-16(23)10-17)18(29)2-4-21(14-3-5-24-11-14)19(30)25-20(31)26-21/h3,5,8-11,13,24H,2,4,6-7,12H2,1H3,(H2,25,26,30,31)/t13-,21?/m0/s1
InChIKeyHYIIGXIBPACRCR-JRTLGTJJSA-N
MW431.44 g/mol
LogP1.85
Rot. Bonds5

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

5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(1H-pyrrol-3-yl)imidazolidine-2,4-dione (PubChem CID 141489087) has the molecular formula C21H23F2N5O3 and a molecular weight of 431.44 g/mol. Its IUPAC name is 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(1H-pyrrol-3-yl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(1H-pyrrol-3-yl)imidazolidine-2,4-dione
PubChem CID141489087
Molecular FormulaC21H23F2N5O3
Molecular Weight431.44 g/mol
Exact Mass431.18
IUPAC Name5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(1H-pyrrol-3-yl)imidazolidine-2,4-dione
SMILESC[C@H]1CN(C(=O)CCC2(c3cc[nH]c3)NC(=O)NC2=O)CCN1c1cc(F)cc(F)c1
InChIInChI=1S/C21H23F2N5O3/c1-13-12-27(6-7-28(13)17-9-15(22)8-16(23)10-17)18(29)2-4-21(14-3-5-24-11-14)19(30)25-20(31)26-21/h3,5,8-11,13,24H,2,4,6-7,12H2,1H3,(H2,25,26,30,31)/t13-,21?/m0/s1
InChIKeyHYIIGXIBPACRCR-JRTLGTJJSA-N
XLogP1.85
TPSA97.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 51.85
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 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(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-(1H-pyrrol-3-yl)imidazolidine-2,4-dione (CID 141489087) is 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(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-(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-(1H-pyrrol-3-yl)imidazolidine-2,4-dione is C[C@H]1CN(C(=O)CCC2(c3cc[nH]c3)NC(=O)NC2=O)CCN1c1cc(F)cc(F)c1.
What is the InChIKey of 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(1H-pyrrol-3-yl)imidazolidine-2,4-dione?
The InChIKey is HYIIGXIBPACRCR-JRTLGTJJSA-N. The full InChI is InChI=1S/C21H23F2N5O3/c1-13-12-27(6-7-28(13)17-9-15(22)8-16(23)10-17)18(29)2-4-21(14-3-5-24-11-14)19(30)25-20(31)26-21/h3,5,8-11,13,24H,2,4,6-7,12H2,1H3,(H2,25,26,30,31)/t13-,21?/m0/s1.
What are the key properties of 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(1H-pyrrol-3-yl)imidazolidine-2,4-dione?
5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(1H-pyrrol-3-yl)imidazolidine-2,4-dione has a molecular weight of 431.44 g/mol, XLogP of 1.85, 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-(1H-pyrrol-3-yl)imidazolidine-2,4-dione is sourced from PubChem (CID 141489087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).