5-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

C21H23ClFN3O2S — CID 45173762

IUPAC5-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
SMILESCC1(C2CCN(Cc3c(F)cccc3Cl)CC2)NC(=O)N(Cc2ccsc2)C1=O
InChIInChI=1S/C21H23ClFN3O2S/c1-21(19(27)26(20(28)24-21)11-14-7-10-29-13-14)15-5-8-25(9-6-15)12-16-17(22)3-2-4-18(16)23/h2-4,7,10,13,15H,5-6,8-9,11-12H2,1H3,(H,24,28)
InChIKeyMGRZICVLTCCBFT-UHFFFAOYSA-N
MW435.95 g/mol
LogP4.26
Rot. Bonds5

About 5-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

5-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione (PubChem CID 45173762) has the molecular formula C21H23ClFN3O2S and a molecular weight of 435.95 g/mol. Its IUPAC name is 5-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
PubChem CID45173762
Molecular FormulaC21H23ClFN3O2S
Molecular Weight435.95 g/mol
Exact Mass435.12
IUPAC Name5-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
SMILESCC1(C2CCN(Cc3c(F)cccc3Cl)CC2)NC(=O)N(Cc2ccsc2)C1=O
InChIInChI=1S/C21H23ClFN3O2S/c1-21(19(27)26(20(28)24-21)11-14-7-10-29-13-14)15-5-8-25(9-6-15)12-16-17(22)3-2-4-18(16)23/h2-4,7,10,13,15H,5-6,8-9,11-12H2,1H3,(H,24,28)
InChIKeyMGRZICVLTCCBFT-UHFFFAOYSA-N
XLogP4.26
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 54.26
H-Bond Donors ≤ 51
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-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione?
The IUPAC name of 5-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione (CID 45173762) is 5-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione.
What is the SMILES notation for 5-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione?
The canonical SMILES for 5-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione is CC1(C2CCN(Cc3c(F)cccc3Cl)CC2)NC(=O)N(Cc2ccsc2)C1=O.
What is the InChIKey of 5-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione?
The InChIKey is MGRZICVLTCCBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O2S/c1-21(19(27)26(20(28)24-21)11-14-7-10-29-13-14)15-5-8-25(9-6-15)12-16-17(22)3-2-4-18(16)23/h2-4,7,10,13,15H,5-6,8-9,11-12H2,1H3,(H,24,28).
What are the key properties of 5-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione?
5-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione has a molecular weight of 435.95 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 45173762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).