(4S)-4-[3-(3-chloro-2,4-difluorophenyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]propanoyl]imidazolidin-2-one

C19H21ClF5N3O2 — CID 163937763

IUPAC(4S)-4-[3-(3-chloro-2,4-difluorophenyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]propanoyl]imidazolidin-2-one
SMILESO=C1NC[C@@H](C(=O)CC(c2ccc(F)c(Cl)c2F)C2CCCCN2CC(F)(F)F)N1
InChIInChI=1S/C19H21ClF5N3O2/c20-16-12(21)5-4-10(17(16)22)11(7-15(29)13-8-26-18(30)27-13)14-3-1-2-6-28(14)9-19(23,24)25/h4-5,11,13-14H,1-3,6-9H2,(H2,26,27,30)/t11?,13-,14?/m0/s1
InChIKeyROGUZYUOCVRDFJ-QRMWWUJWSA-N
MW453.84 g/mol
LogP3.76
Rot. Bonds6

About (4S)-4-[3-(3-chloro-2,4-difluorophenyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]propanoyl]imidazolidin-2-one

(4S)-4-[3-(3-chloro-2,4-difluorophenyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]propanoyl]imidazolidin-2-one (PubChem CID 163937763) has the molecular formula C19H21ClF5N3O2 and a molecular weight of 453.84 g/mol. Its IUPAC name is (4S)-4-[3-(3-chloro-2,4-difluorophenyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]propanoyl]imidazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[3-(3-chloro-2,4-difluorophenyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]propanoyl]imidazolidin-2-one
PubChem CID163937763
Molecular FormulaC19H21ClF5N3O2
Molecular Weight453.84 g/mol
Exact Mass453.12
IUPAC Name(4S)-4-[3-(3-chloro-2,4-difluorophenyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]propanoyl]imidazolidin-2-one
SMILESO=C1NC[C@@H](C(=O)CC(c2ccc(F)c(Cl)c2F)C2CCCCN2CC(F)(F)F)N1
InChIInChI=1S/C19H21ClF5N3O2/c20-16-12(21)5-4-10(17(16)22)11(7-15(29)13-8-26-18(30)27-13)14-3-1-2-6-28(14)9-19(23,24)25/h4-5,11,13-14H,1-3,6-9H2,(H2,26,27,30)/t11?,13-,14?/m0/s1
InChIKeyROGUZYUOCVRDFJ-QRMWWUJWSA-N
XLogP3.76
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.84
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-(3-chloro-2,4-difluorophenyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]propanoyl]imidazolidin-2-one?
The IUPAC name of (4S)-4-[3-(3-chloro-2,4-difluorophenyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]propanoyl]imidazolidin-2-one (CID 163937763) is (4S)-4-[3-(3-chloro-2,4-difluorophenyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]propanoyl]imidazolidin-2-one.
What is the SMILES notation for (4S)-4-[3-(3-chloro-2,4-difluorophenyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]propanoyl]imidazolidin-2-one?
The canonical SMILES for (4S)-4-[3-(3-chloro-2,4-difluorophenyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]propanoyl]imidazolidin-2-one is O=C1NC[C@@H](C(=O)CC(c2ccc(F)c(Cl)c2F)C2CCCCN2CC(F)(F)F)N1.
What is the InChIKey of (4S)-4-[3-(3-chloro-2,4-difluorophenyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]propanoyl]imidazolidin-2-one?
The InChIKey is ROGUZYUOCVRDFJ-QRMWWUJWSA-N. The full InChI is InChI=1S/C19H21ClF5N3O2/c20-16-12(21)5-4-10(17(16)22)11(7-15(29)13-8-26-18(30)27-13)14-3-1-2-6-28(14)9-19(23,24)25/h4-5,11,13-14H,1-3,6-9H2,(H2,26,27,30)/t11?,13-,14?/m0/s1.
What are the key properties of (4S)-4-[3-(3-chloro-2,4-difluorophenyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]propanoyl]imidazolidin-2-one?
(4S)-4-[3-(3-chloro-2,4-difluorophenyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]propanoyl]imidazolidin-2-one has a molecular weight of 453.84 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-(3-chloro-2,4-difluorophenyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]propanoyl]imidazolidin-2-one is sourced from PubChem (CID 163937763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).