3-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]propanamide

C25H21ClF3N3O3 — CID 59485935

IUPAC3-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]propanamide
SMILESNC(=O)CCN1C[C@H](c2cccc(C(F)(F)F)c2)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C1=O
InChIInChI=1S/C25H21ClF3N3O3/c26-18-4-8-20(9-5-18)35-21-10-6-19(7-11-21)32-22(15-31(24(32)34)13-12-23(30)33)16-2-1-3-17(14-16)25(27,28)29/h1-11,14,22H,12-13,15H2,(H2,30,33)/t22-/m1/s1
InChIKeyCMZZBROCKFMENA-JOCHJYFZSA-N
MW503.91 g/mol
LogP6.01
Rot. Bonds7

About 3-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]propanamide

3-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]propanamide (PubChem CID 59485935) has the molecular formula C25H21ClF3N3O3 and a molecular weight of 503.91 g/mol. Its IUPAC name is 3-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]propanamide.

Molecular Properties

Compound Name3-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]propanamide
PubChem CID59485935
Molecular FormulaC25H21ClF3N3O3
Molecular Weight503.91 g/mol
Exact Mass503.12
IUPAC Name3-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]propanamide
SMILESNC(=O)CCN1C[C@H](c2cccc(C(F)(F)F)c2)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C1=O
InChIInChI=1S/C25H21ClF3N3O3/c26-18-4-8-20(9-5-18)35-21-10-6-19(7-11-21)32-22(15-31(24(32)34)13-12-23(30)33)16-2-1-3-17(14-16)25(27,28)29/h1-11,14,22H,12-13,15H2,(H2,30,33)/t22-/m1/s1
InChIKeyCMZZBROCKFMENA-JOCHJYFZSA-N
XLogP6.01
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.91
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]propanamide?
The IUPAC name of 3-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]propanamide (CID 59485935) is 3-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]propanamide.
What is the SMILES notation for 3-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]propanamide?
The canonical SMILES for 3-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]propanamide is NC(=O)CCN1C[C@H](c2cccc(C(F)(F)F)c2)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C1=O.
What is the InChIKey of 3-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]propanamide?
The InChIKey is CMZZBROCKFMENA-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H21ClF3N3O3/c26-18-4-8-20(9-5-18)35-21-10-6-19(7-11-21)32-22(15-31(24(32)34)13-12-23(30)33)16-2-1-3-17(14-16)25(27,28)29/h1-11,14,22H,12-13,15H2,(H2,30,33)/t22-/m1/s1.
What are the key properties of 3-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]propanamide?
3-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]propanamide has a molecular weight of 503.91 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]propanamide is sourced from PubChem (CID 59485935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).