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

C22H21ClFN3O2 — CID 175156293

IUPAC1-[(3R)-3-[3-[3-(3-chloro-2-fluorophenoxy)phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](N2C=CN(c3cccc(Oc4cccc(Cl)c4F)c3)C2)C1
InChIInChI=1S/C22H21ClFN3O2/c1-2-21(28)25-10-9-17(14-25)27-12-11-26(15-27)16-5-3-6-18(13-16)29-20-8-4-7-19(23)22(20)24/h2-8,11-13,17H,1,9-10,14-15H2/t17-/m1/s1
InChIKeyPKTBGDNGPAOGEA-QGZVFWFLSA-N
MW413.88 g/mol
LogP4.61
Rot. Bonds5

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

1-[(3R)-3-[3-[3-(3-chloro-2-fluorophenoxy)phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 175156293) has the molecular formula C22H21ClFN3O2 and a molecular weight of 413.88 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[3-(3-chloro-2-fluorophenoxy)phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[3-[3-(3-chloro-2-fluorophenoxy)phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID175156293
Molecular FormulaC22H21ClFN3O2
Molecular Weight413.88 g/mol
Exact Mass413.13
IUPAC Name1-[(3R)-3-[3-[3-(3-chloro-2-fluorophenoxy)phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](N2C=CN(c3cccc(Oc4cccc(Cl)c4F)c3)C2)C1
InChIInChI=1S/C22H21ClFN3O2/c1-2-21(28)25-10-9-17(14-25)27-12-11-26(15-27)16-5-3-6-18(13-16)29-20-8-4-7-19(23)22(20)24/h2-8,11-13,17H,1,9-10,14-15H2/t17-/m1/s1
InChIKeyPKTBGDNGPAOGEA-QGZVFWFLSA-N
XLogP4.61
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 54.61
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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Related Compounds

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
1-[(3R)-3-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175359388
1-[(3R)-3-[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175152412
3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5,6-dihydroimidazo[4,5-c]pyridin-2-one
CID 145296065
3-[4-(2-fluoro-3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
CID 129032107
3-[3-fluoro-4-(3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
CID 129032038
1-[3-[3-[4-(2-chloro-3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 130247399
3-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
CID 129032162
1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 139465263
1-[3-[6-chloro-4-fluoro-5-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 135280348
N-[3-[3-[4-(3-chloro-2-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide;7-chloro-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-[3-fluoro-4-(3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
CID 159307756
N'-(2-chloro-6-fluorobenzoyl)-1-prop-2-enoylpiperidine-3-carbohydrazide
CID 166413000

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-[3-(3-chloro-2-fluorophenoxy)phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[3-[3-(3-chloro-2-fluorophenoxy)phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 175156293) is 1-[(3R)-3-[3-[3-(3-chloro-2-fluorophenoxy)phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[3-[3-(3-chloro-2-fluorophenoxy)phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[3-[3-(3-chloro-2-fluorophenoxy)phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](N2C=CN(c3cccc(Oc4cccc(Cl)c4F)c3)C2)C1.
What is the InChIKey of 1-[(3R)-3-[3-[3-(3-chloro-2-fluorophenoxy)phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is PKTBGDNGPAOGEA-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21ClFN3O2/c1-2-21(28)25-10-9-17(14-25)27-12-11-26(15-27)16-5-3-6-18(13-16)29-20-8-4-7-19(23)22(20)24/h2-8,11-13,17H,1,9-10,14-15H2/t17-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-[3-(3-chloro-2-fluorophenoxy)phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[3-[3-(3-chloro-2-fluorophenoxy)phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 413.88 g/mol, XLogP of 4.61, 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-(3-chloro-2-fluorophenoxy)phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175156293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).