ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)-1-(3-methylbutyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate

C35H45F2N5O3 — CID 140907796

IUPACethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)-1-(3-methylbutyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C)ccc2Cn2ccnc2NC(=O)[C@@H]2CN(CCC(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C35H45F2N5O3/c1-5-45-34(44)25-11-15-41(16-12-25)32-18-24(4)6-7-26(32)20-42-17-13-38-35(42)39-33(43)30-22-40(14-10-23(2)3)21-29(30)28-9-8-27(36)19-31(28)37/h6-9,13,17-19,23,25,29-30H,5,10-12,14-16,20-22H2,1-4H3,(H,38,39,43)/t29-,30+/m0/s1
InChIKeyCHNITBXCBSOCGS-XZWHSSHBSA-N
MW621.77 g/mol
LogP6.00
Rot. Bonds11

About ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)-1-(3-methylbutyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate

ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)-1-(3-methylbutyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate (PubChem CID 140907796) has the molecular formula C35H45F2N5O3 and a molecular weight of 621.77 g/mol. Its IUPAC name is ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)-1-(3-methylbutyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)-1-(3-methylbutyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate
PubChem CID140907796
Molecular FormulaC35H45F2N5O3
Molecular Weight621.77 g/mol
Exact Mass621.35
IUPAC Nameethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)-1-(3-methylbutyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C)ccc2Cn2ccnc2NC(=O)[C@@H]2CN(CCC(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C35H45F2N5O3/c1-5-45-34(44)25-11-15-41(16-12-25)32-18-24(4)6-7-26(32)20-42-17-13-38-35(42)39-33(43)30-22-40(14-10-23(2)3)21-29(30)28-9-8-27(36)19-31(28)37/h6-9,13,17-19,23,25,29-30H,5,10-12,14-16,20-22H2,1-4H3,(H,38,39,43)/t29-,30+/m0/s1
InChIKeyCHNITBXCBSOCGS-XZWHSSHBSA-N
XLogP6.00
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.77
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)-1-(3-methylbutyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate
CID 129182570
1-[2-[[2-[[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]-N-(dimethylsulfamoyl)piperidine-4-carboxamide
CID 140907861
tert-butyl N-[1-[2-[[2-[[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidin-4-yl]carbamate
CID 140907777
(4R)-4-(2,4-difluorophenyl)-1-[3-(3-methoxy-1,2-oxazol-5-yl)propyl]-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]pyrrolidine-3-carboxamide
CID 129182914
(3S,4R)-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]-1-[3-(3-oxo-1,2-oxazol-5-yl)propyl]pyrrolidine-3-carboxamide;trihydrochloride
CID 153281301
(3S,4R)-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxamide
CID 140907846
1-[2-[[2-[[(4R)-4-(2,4-difluorophenyl)-1-(3-pyrrolidin-1-ylsulfonylpropyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 162605602
ethyl 1-[2-[[2-[[4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 162209625
tert-butyl 4-cyano-4-[(3R,4S)-3-(2,4-difluorophenyl)-4-[[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 140907771
ethyl 1-[2-[[2-[[(3R,4R)-4-(2,4-difluorophenyl)-3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 140907811
(3R,4R)-4-(2,4-difluorophenyl)-N-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]imidazol-2-yl]-3-fluoro-1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolidine-3-carboxamide
CID 140907754
1-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methyl-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 140907856

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)-1-(3-methylbutyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)-1-(3-methylbutyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate (CID 140907796) is ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)-1-(3-methylbutyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)-1-(3-methylbutyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)-1-(3-methylbutyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc(C)ccc2Cn2ccnc2NC(=O)[C@@H]2CN(CCC(C)C)C[C@H]2c2ccc(F)cc2F)CC1.
What is the InChIKey of ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)-1-(3-methylbutyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate?
The InChIKey is CHNITBXCBSOCGS-XZWHSSHBSA-N. The full InChI is InChI=1S/C35H45F2N5O3/c1-5-45-34(44)25-11-15-41(16-12-25)32-18-24(4)6-7-26(32)20-42-17-13-38-35(42)39-33(43)30-22-40(14-10-23(2)3)21-29(30)28-9-8-27(36)19-31(28)37/h6-9,13,17-19,23,25,29-30H,5,10-12,14-16,20-22H2,1-4H3,(H,38,39,43)/t29-,30+/m0/s1.
What are the key properties of ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)-1-(3-methylbutyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate?
ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)-1-(3-methylbutyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate has a molecular weight of 621.77 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)-1-(3-methylbutyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate is sourced from PubChem (CID 140907796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).