methyl (2S,4R)-4-[(4-pyrazol-1-ylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate

C24H23F3N4O3 — CID 26348561

IUPACmethyl (2S,4R)-4-[(4-pyrazol-1-ylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(-n3cccn3)cc2)CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H23F3N4O3/c1-34-23(33)21-13-19(15-30(21)14-16-3-7-18(8-4-16)24(25,26)27)29-22(32)17-5-9-20(10-6-17)31-12-2-11-28-31/h2-12,19,21H,13-15H2,1H3,(H,29,32)/t19-,21+/m1/s1
InChIKeyDZQNZENGCOXXLC-CTNGQTDRSA-N
MW472.47 g/mol
LogP3.44
Rot. Bonds6

About methyl (2S,4R)-4-[(4-pyrazol-1-ylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-[(4-pyrazol-1-ylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 26348561) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is methyl (2S,4R)-4-[(4-pyrazol-1-ylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[(4-pyrazol-1-ylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
PubChem CID26348561
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Namemethyl (2S,4R)-4-[(4-pyrazol-1-ylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(-n3cccn3)cc2)CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H23F3N4O3/c1-34-23(33)21-13-19(15-30(21)14-16-3-7-18(8-4-16)24(25,26)27)29-22(32)17-5-9-20(10-6-17)31-12-2-11-28-31/h2-12,19,21H,13-15H2,1H3,(H,29,32)/t19-,21+/m1/s1
InChIKeyDZQNZENGCOXXLC-CTNGQTDRSA-N
XLogP3.44
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 118756224
methyl (2S,4S)-1-(naphthalen-2-ylmethyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 42452004
methyl (2S,4S)-1-(2-methylpropyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 118757324
methyl (2S,4R)-1-[(3-hydroxyphenyl)methyl]-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 42356613
methyl (2S,4R)-4-[(2-phenylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 42190962
methyl 1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027872
methyl (2S,4R)-4-[(4-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 118754735
methyl (2S,4R)-4-[(2-chloro-5-pyrazol-1-ylbenzoyl)amino]-1-methylpyrrolidine-2-carboxylate
CID 50956226
methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate
CID 26330538
methyl (2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-2-carboxylate
CID 26325960
methyl (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-2-carboxylate
CID 45169679
methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate
CID 42501369

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[(4-pyrazol-1-ylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[(4-pyrazol-1-ylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate (CID 26348561) is methyl (2S,4R)-4-[(4-pyrazol-1-ylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[(4-pyrazol-1-ylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[(4-pyrazol-1-ylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(-n3cccn3)cc2)CN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (2S,4R)-4-[(4-pyrazol-1-ylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is DZQNZENGCOXXLC-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c1-34-23(33)21-13-19(15-30(21)14-16-3-7-18(8-4-16)24(25,26)27)29-22(32)17-5-9-20(10-6-17)31-12-2-11-28-31/h2-12,19,21H,13-15H2,1H3,(H,29,32)/t19-,21+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[(4-pyrazol-1-ylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[(4-pyrazol-1-ylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 472.47 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[(4-pyrazol-1-ylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 26348561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).