methyl (3S,4R)-1-[4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate

C30H27ClF3N3O4 — CID 149300521

IUPACmethyl (3S,4R)-1-[4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)c2ccc(/C(C=C(N)C(F)(F)F)=N/c3ccccc3Cl)cc2)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C30H27ClF3N3O4/c1-40-21-13-11-18(12-14-21)22-16-37(17-23(22)29(39)41-2)28(38)20-9-7-19(8-10-20)26(15-27(35)30(32,33)34)36-25-6-4-3-5-24(25)31/h3-15,22-23H,16-17,35H2,1-2H3/b27-15?,36-26+/t22-,23+/m0/s1
InChIKeyQEPJWAZZTONFOD-HDYFYGIXSA-N
MW586.01 g/mol
LogP5.90
Rot. Bonds7

About methyl (3S,4R)-1-[4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate

methyl (3S,4R)-1-[4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate (PubChem CID 149300521) has the molecular formula C30H27ClF3N3O4 and a molecular weight of 586.01 g/mol. Its IUPAC name is methyl (3S,4R)-1-[4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-1-[4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate
PubChem CID149300521
Molecular FormulaC30H27ClF3N3O4
Molecular Weight586.01 g/mol
Exact Mass585.16
IUPAC Namemethyl (3S,4R)-1-[4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)c2ccc(/C(C=C(N)C(F)(F)F)=N/c3ccccc3Cl)cc2)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C30H27ClF3N3O4/c1-40-21-13-11-18(12-14-21)22-16-37(17-23(22)29(39)41-2)28(38)20-9-7-19(8-10-20)26(15-27(35)30(32,33)34)36-25-6-4-3-5-24(25)31/h3-15,22-23H,16-17,35H2,1-2H3/b27-15?,36-26+/t22-,23+/m0/s1
InChIKeyQEPJWAZZTONFOD-HDYFYGIXSA-N
XLogP5.90
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.01
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl (3S,4R)-1-[4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate with MolForge

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Related Compounds

methyl (3S,4R)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 59632357
1-benzoyl-N-(cyclopropylmethyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42825879
N-cyclopropyl-4-(4-fluorophenyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxamide
CID 42827099
1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 42680230
1-(4-fluorobenzoyl)-4-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 42680250
[(3R,4R)-4-(4-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 93148899
1-benzoyl-N,N-diethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680303
(3S,4R)-1-benzoyl-4-(4-methoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93148646
(3R,4R)-N-[(4-fluorophenyl)methyl]-1-(4-methoxybenzoyl)-4-phenylpyrrolidine-3-carboxamide
CID 93148499
(3S,4S)-1-benzoyl-N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93148791
1-(2-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680244
N,N-diethyl-1-(4-fluorobenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680299

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-1-[4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-1-[4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate (CID 149300521) is methyl (3S,4R)-1-[4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-1-[4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-1-[4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(C(=O)c2ccc(/C(C=C(N)C(F)(F)F)=N/c3ccccc3Cl)cc2)C[C@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (3S,4R)-1-[4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate?
The InChIKey is QEPJWAZZTONFOD-HDYFYGIXSA-N. The full InChI is InChI=1S/C30H27ClF3N3O4/c1-40-21-13-11-18(12-14-21)22-16-37(17-23(22)29(39)41-2)28(38)20-9-7-19(8-10-20)26(15-27(35)30(32,33)34)36-25-6-4-3-5-24(25)31/h3-15,22-23H,16-17,35H2,1-2H3/b27-15?,36-26+/t22-,23+/m0/s1.
What are the key properties of methyl (3S,4R)-1-[4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate?
methyl (3S,4R)-1-[4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate has a molecular weight of 586.01 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-1-[4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 149300521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).