N-[(6S,7aR)-2-(3,5-dichlorophenyl)-1,3-dioxo-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl]pyrrolidine-1-carboxamide

C25H23Cl2F3N4O4 — CID 69216268

IUPACN-[(6S,7aR)-2-(3,5-dichlorophenyl)-1,3-dioxo-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl]pyrrolidine-1-carboxamide
SMILESO=C(N[C@@H]1CN2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@]2(Cc2ccc(OC(F)(F)F)cc2)C1)N1CCCC1
InChIInChI=1S/C25H23Cl2F3N4O4/c26-16-9-17(27)11-19(10-16)34-21(35)24(12-15-3-5-20(6-4-15)38-25(28,29)30)13-18(14-33(24)23(34)37)31-22(36)32-7-1-2-8-32/h3-6,9-11,18H,1-2,7-8,12-14H2,(H,31,36)/t18-,24+/m0/s1
InChIKeyJMEMIXZUZANJKI-MHECFPHRSA-N
MW571.38 g/mol
LogP5.22
Rot. Bonds5

About N-[(6S,7aR)-2-(3,5-dichlorophenyl)-1,3-dioxo-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl]pyrrolidine-1-carboxamide

N-[(6S,7aR)-2-(3,5-dichlorophenyl)-1,3-dioxo-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl]pyrrolidine-1-carboxamide (PubChem CID 69216268) has the molecular formula C25H23Cl2F3N4O4 and a molecular weight of 571.38 g/mol. Its IUPAC name is N-[(6S,7aR)-2-(3,5-dichlorophenyl)-1,3-dioxo-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(6S,7aR)-2-(3,5-dichlorophenyl)-1,3-dioxo-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl]pyrrolidine-1-carboxamide
PubChem CID69216268
Molecular FormulaC25H23Cl2F3N4O4
Molecular Weight571.38 g/mol
Exact Mass570.10
IUPAC NameN-[(6S,7aR)-2-(3,5-dichlorophenyl)-1,3-dioxo-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl]pyrrolidine-1-carboxamide
SMILESO=C(N[C@@H]1CN2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@]2(Cc2ccc(OC(F)(F)F)cc2)C1)N1CCCC1
InChIInChI=1S/C25H23Cl2F3N4O4/c26-16-9-17(27)11-19(10-16)34-21(35)24(12-15-3-5-20(6-4-15)38-25(28,29)30)13-18(14-33(24)23(34)37)31-22(36)32-7-1-2-8-32/h3-6,9-11,18H,1-2,7-8,12-14H2,(H,31,36)/t18-,24+/m0/s1
InChIKeyJMEMIXZUZANJKI-MHECFPHRSA-N
XLogP5.22
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.38
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(6S,7aR)-2-(3,5-dichlorophenyl)-1,3-dioxo-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl]pyrrolidine-1-carboxamide with MolForge

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Related Compounds

(1S,2R,7S,8R)-10-tert-butyl-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
CID 23640999
(2R,5R)-3-(3,5-dichlorophenyl)-5-methyl-2-propan-2-yl-1-(2,2,2-trifluoroacetyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-one
CID 59858042
(6R,7aR)-2-(3,5-dichlorophenyl)-6-hydroxy-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
CID 9804956
(6R,7aR)-2-(3,5-dichlorophenyl)-1,3-dioxo-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-6-carboxamide
CID 9806064
(6R,7aS)-2-(3,5-dichlorophenyl)-6-hydroxy-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
CID 9826193
(6R,7aR)-2-(3,5-dichlorophenyl)-6-(morpholine-4-carbonyl)-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
CID 9829562
(6R,7aR)-2-(3,5-dichlorophenyl)-N-morpholin-4-yl-1,3-dioxo-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-6-carboxamide
CID 9829886
(6R,7aR)-2-(3,5-dichlorophenyl)-N,N-dimethyl-1,3-dioxo-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-6-carboxamide
CID 9849900
(6R,7aR)-2-(3,5-dichlorophenyl)-N-methyl-1,3-dioxo-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-6-carboxamide
CID 9936355
3-(3,5-Dichlorophenyl)-5-methyl-5-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]imidazolidine-2,4-dione
CID 18682482
3-(3,5-Dichlorophenyl)-5-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidine-2,4-dione
CID 18682502
3-(3,5-Dichlorophenyl)-5-methyl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-one
CID 22575034

Frequently Asked Questions

What is the IUPAC name of N-[(6S,7aR)-2-(3,5-dichlorophenyl)-1,3-dioxo-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[(6S,7aR)-2-(3,5-dichlorophenyl)-1,3-dioxo-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl]pyrrolidine-1-carboxamide (CID 69216268) is N-[(6S,7aR)-2-(3,5-dichlorophenyl)-1,3-dioxo-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(6S,7aR)-2-(3,5-dichlorophenyl)-1,3-dioxo-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(6S,7aR)-2-(3,5-dichlorophenyl)-1,3-dioxo-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl]pyrrolidine-1-carboxamide is O=C(N[C@@H]1CN2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@]2(Cc2ccc(OC(F)(F)F)cc2)C1)N1CCCC1.
What is the InChIKey of N-[(6S,7aR)-2-(3,5-dichlorophenyl)-1,3-dioxo-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl]pyrrolidine-1-carboxamide?
The InChIKey is JMEMIXZUZANJKI-MHECFPHRSA-N. The full InChI is InChI=1S/C25H23Cl2F3N4O4/c26-16-9-17(27)11-19(10-16)34-21(35)24(12-15-3-5-20(6-4-15)38-25(28,29)30)13-18(14-33(24)23(34)37)31-22(36)32-7-1-2-8-32/h3-6,9-11,18H,1-2,7-8,12-14H2,(H,31,36)/t18-,24+/m0/s1.
What are the key properties of N-[(6S,7aR)-2-(3,5-dichlorophenyl)-1,3-dioxo-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl]pyrrolidine-1-carboxamide?
N-[(6S,7aR)-2-(3,5-dichlorophenyl)-1,3-dioxo-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl]pyrrolidine-1-carboxamide has a molecular weight of 571.38 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,7aR)-2-(3,5-dichlorophenyl)-1,3-dioxo-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 69216268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).