(5S)-3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

C25H28FN3O4 — CID 42211900

IUPAC(5S)-3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
SMILESCc1occc1C(=O)N1CCC([C@]2(Cc3ccc(F)cc3)NC(=O)N(CC3CC3)C2=O)CC1
InChIInChI=1S/C25H28FN3O4/c1-16-21(10-13-33-16)22(30)28-11-8-19(9-12-28)25(14-17-4-6-20(26)7-5-17)23(31)29(24(32)27-25)15-18-2-3-18/h4-7,10,13,18-19H,2-3,8-9,11-12,14-15H2,1H3,(H,27,32)/t25-/m0/s1
InChIKeyWBEDEQYGAWGJOQ-VWLOTQADSA-N
MW453.51 g/mol
LogP3.52
Rot. Bonds6

About (5S)-3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

(5S)-3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione (PubChem CID 42211900) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is (5S)-3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
PubChem CID42211900
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name(5S)-3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
SMILESCc1occc1C(=O)N1CCC([C@]2(Cc3ccc(F)cc3)NC(=O)N(CC3CC3)C2=O)CC1
InChIInChI=1S/C25H28FN3O4/c1-16-21(10-13-33-16)22(30)28-11-8-19(9-12-28)25(14-17-4-6-20(26)7-5-17)23(31)29(24(32)27-25)15-18-2-3-18/h4-7,10,13,18-19H,2-3,8-9,11-12,14-15H2,1H3,(H,27,32)/t25-/m0/s1
InChIKeyWBEDEQYGAWGJOQ-VWLOTQADSA-N
XLogP3.52
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.52
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 (5S)-3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione (CID 42211900) is (5S)-3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione is Cc1occc1C(=O)N1CCC([C@]2(Cc3ccc(F)cc3)NC(=O)N(CC3CC3)C2=O)CC1.
What is the InChIKey of (5S)-3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione?
The InChIKey is WBEDEQYGAWGJOQ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-16-21(10-13-33-16)22(30)28-11-8-19(9-12-28)25(14-17-4-6-20(26)7-5-17)23(31)29(24(32)27-25)15-18-2-3-18/h4-7,10,13,18-19H,2-3,8-9,11-12,14-15H2,1H3,(H,27,32)/t25-/m0/s1.
What are the key properties of (5S)-3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione?
(5S)-3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione has a molecular weight of 453.51 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 42211900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).