methyl (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-2-carboxylate

C30H31F3N2O5 — CID 45169679

IUPACmethyl (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-2-carboxylate
SMILESCCOc1cc(CN2C[C@H](NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)C[C@H]2C(=O)OC)ccc1OC
InChIInChI=1S/C30H31F3N2O5/c1-4-40-27-15-19(9-14-26(27)38-2)17-35-18-22(16-25(35)29(37)39-3)34-28(36)24-8-6-5-7-23(24)20-10-12-21(13-11-20)30(31,32)33/h5-15,22,25H,4,16-18H2,1-3H3,(H,34,36)/t22-,25+/m1/s1
InChIKeyNSEOZDIJCCIOCC-RDGATRHJSA-N
MW556.58 g/mol
LogP5.33
Rot. Bonds9

About methyl (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-2-carboxylate (PubChem CID 45169679) has the molecular formula C30H31F3N2O5 and a molecular weight of 556.58 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-2-carboxylate
PubChem CID45169679
Molecular FormulaC30H31F3N2O5
Molecular Weight556.58 g/mol
Exact Mass556.22
IUPAC Namemethyl (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-2-carboxylate
SMILESCCOc1cc(CN2C[C@H](NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)C[C@H]2C(=O)OC)ccc1OC
InChIInChI=1S/C30H31F3N2O5/c1-4-40-27-15-19(9-14-26(27)38-2)17-35-18-22(16-25(35)29(37)39-3)34-28(36)24-8-6-5-7-23(24)20-10-12-21(13-11-20)30(31,32)33/h5-15,22,25H,4,16-18H2,1-3H3,(H,34,36)/t22-,25+/m1/s1
InChIKeyNSEOZDIJCCIOCC-RDGATRHJSA-N
XLogP5.33
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.58
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-2-carboxylate
CID 26325960
methyl (2S,4R)-4-[(2-phenylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 42190962
methyl (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 42366473
methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 118756224
methyl (2S,4R)-1-[(3-hydroxyphenyl)methyl]-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 42356613
methyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 26347300
N-[1-[4-(2,6-diethoxyanilino)butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139949097
methyl (2S,4R)-4-[(4-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 118754735
methyl (2S,4R)-4-[(2-methylquinoline-4-carbonyl)amino]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 42247219
methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 26331398
methyl (2S,4R)-4-[[3-(4-fluorophenyl)benzoyl]amino]-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 42466926
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)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-2-carboxylate (CID 45169679) is methyl (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-2-carboxylate is CCOc1cc(CN2C[C@H](NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)C[C@H]2C(=O)OC)ccc1OC.
What is the InChIKey of methyl (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-2-carboxylate?
The InChIKey is NSEOZDIJCCIOCC-RDGATRHJSA-N. The full InChI is InChI=1S/C30H31F3N2O5/c1-4-40-27-15-19(9-14-26(27)38-2)17-35-18-22(16-25(35)29(37)39-3)34-28(36)24-8-6-5-7-23(24)20-10-12-21(13-11-20)30(31,32)33/h5-15,22,25H,4,16-18H2,1-3H3,(H,34,36)/t22-,25+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-2-carboxylate has a molecular weight of 556.58 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 45169679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).