N-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]morpholine-4-carboxamide

C29H28ClF3N4O4 — CID 59485612

IUPACN-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]morpholine-4-carboxamide
SMILESO=C(NCCN1CC(c2cccc(C(F)(F)F)c2)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C1=O)N1CCOCC1
InChIInChI=1S/C29H28ClF3N4O4/c30-22-4-8-24(9-5-22)41-25-10-6-23(7-11-25)37-26(20-2-1-3-21(18-20)29(31,32)33)19-36(28(37)39)13-12-34-27(38)35-14-16-40-17-15-35/h1-11,18,26H,12-17,19H2,(H,34,38)
InChIKeyPNAUZDBRENMQQN-UHFFFAOYSA-N
MW589.01 g/mol
LogP6.18
Rot. Bonds7

About N-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]morpholine-4-carboxamide

N-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]morpholine-4-carboxamide (PubChem CID 59485612) has the molecular formula C29H28ClF3N4O4 and a molecular weight of 589.01 g/mol. Its IUPAC name is N-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]morpholine-4-carboxamide
PubChem CID59485612
Molecular FormulaC29H28ClF3N4O4
Molecular Weight589.01 g/mol
Exact Mass588.18
IUPAC NameN-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]morpholine-4-carboxamide
SMILESO=C(NCCN1CC(c2cccc(C(F)(F)F)c2)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C1=O)N1CCOCC1
InChIInChI=1S/C29H28ClF3N4O4/c30-22-4-8-24(9-5-22)41-25-10-6-23(7-11-25)37-26(20-2-1-3-21(18-20)29(31,32)33)19-36(28(37)39)13-12-34-27(38)35-14-16-40-17-15-35/h1-11,18,26H,12-17,19H2,(H,34,38)
InChIKeyPNAUZDBRENMQQN-UHFFFAOYSA-N
XLogP6.18
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.01
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]morpholine-4-carboxamide?
The IUPAC name of N-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]morpholine-4-carboxamide (CID 59485612) is N-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]morpholine-4-carboxamide?
The canonical SMILES for N-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]morpholine-4-carboxamide is O=C(NCCN1CC(c2cccc(C(F)(F)F)c2)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C1=O)N1CCOCC1.
What is the InChIKey of N-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]morpholine-4-carboxamide?
The InChIKey is PNAUZDBRENMQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N4O4/c30-22-4-8-24(9-5-22)41-25-10-6-23(7-11-25)37-26(20-2-1-3-21(18-20)29(31,32)33)19-36(28(37)39)13-12-34-27(38)35-14-16-40-17-15-35/h1-11,18,26H,12-17,19H2,(H,34,38).
What are the key properties of N-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]morpholine-4-carboxamide?
N-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]morpholine-4-carboxamide has a molecular weight of 589.01 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]morpholine-4-carboxamide is sourced from PubChem (CID 59485612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).