1-[(3R)-3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C23H21ClF3N3O2 — CID 175151916

IUPAC1-[(3R)-3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](N2C=CN(c3ccc(Oc4ccc(C(F)(F)F)cc4)c(Cl)c3)C2)C1
InChIInChI=1S/C23H21ClF3N3O2/c1-2-22(31)28-10-9-18(14-28)30-12-11-29(15-30)17-5-8-21(20(24)13-17)32-19-6-3-16(4-7-19)23(25,26)27/h2-8,11-13,18H,1,9-10,14-15H2/t18-/m1/s1
InChIKeyXQPZFGMLMBDJOU-GOSISDBHSA-N
MW463.89 g/mol
LogP5.49
Rot. Bonds5

About 1-[(3R)-3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 175151916) has the molecular formula C23H21ClF3N3O2 and a molecular weight of 463.89 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID175151916
Molecular FormulaC23H21ClF3N3O2
Molecular Weight463.89 g/mol
Exact Mass463.13
IUPAC Name1-[(3R)-3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](N2C=CN(c3ccc(Oc4ccc(C(F)(F)F)cc4)c(Cl)c3)C2)C1
InChIInChI=1S/C23H21ClF3N3O2/c1-2-22(31)28-10-9-18(14-28)30-12-11-29(15-30)17-5-8-21(20(24)13-17)32-19-6-3-16(4-7-19)23(25,26)27/h2-8,11-13,18H,1,9-10,14-15H2/t18-/m1/s1
InChIKeyXQPZFGMLMBDJOU-GOSISDBHSA-N
XLogP5.49
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.89
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 175151916) is 1-[(3R)-3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](N2C=CN(c3ccc(Oc4ccc(C(F)(F)F)cc4)c(Cl)c3)C2)C1.
What is the InChIKey of 1-[(3R)-3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is XQPZFGMLMBDJOU-GOSISDBHSA-N. The full InChI is InChI=1S/C23H21ClF3N3O2/c1-2-22(31)28-10-9-18(14-28)30-12-11-29(15-30)17-5-8-21(20(24)13-17)32-19-6-3-16(4-7-19)23(25,26)27/h2-8,11-13,18H,1,9-10,14-15H2/t18-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 463.89 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175151916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).