(5S)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione

C18H17ClF3N3O3 — CID 156823160

IUPAC(5S)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@](CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)N1
InChIInChI=1S/C18H17ClF3N3O3/c19-13-6-10-8-25(7-9(10)5-12(13)18(20,21)22)14(26)3-4-17(11-1-2-11)15(27)23-16(28)24-17/h5-6,11H,1-4,7-8H2,(H2,23,24,27,28)/t17-/m0/s1
InChIKeyHTKFMVXDGZGNNW-KRWDZBQOSA-N
MW415.80 g/mol
LogP2.97
Rot. Bonds4

About (5S)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione

(5S)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione (PubChem CID 156823160) has the molecular formula C18H17ClF3N3O3 and a molecular weight of 415.80 g/mol. Its IUPAC name is (5S)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione
PubChem CID156823160
Molecular FormulaC18H17ClF3N3O3
Molecular Weight415.80 g/mol
Exact Mass415.09
IUPAC Name(5S)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@](CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)N1
InChIInChI=1S/C18H17ClF3N3O3/c19-13-6-10-8-25(7-9(10)5-12(13)18(20,21)22)14(26)3-4-17(11-1-2-11)15(27)23-16(28)24-17/h5-6,11H,1-4,7-8H2,(H2,23,24,27,28)/t17-/m0/s1
InChIKeyHTKFMVXDGZGNNW-KRWDZBQOSA-N
XLogP2.97
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione (CID 156823160) is (5S)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione is O=C1NC(=O)[C@](CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)N1.
What is the InChIKey of (5S)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione?
The InChIKey is HTKFMVXDGZGNNW-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17ClF3N3O3/c19-13-6-10-8-25(7-9(10)5-12(13)18(20,21)22)14(26)3-4-17(11-1-2-11)15(27)23-16(28)24-17/h5-6,11H,1-4,7-8H2,(H2,23,24,27,28)/t17-/m0/s1.
What are the key properties of (5S)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione?
(5S)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione has a molecular weight of 415.80 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione is sourced from PubChem (CID 156823160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).