N-[[4-(4-fluorophenoxy)-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide

C38H43F3N6O5 — CID 77445340

IUPACN-[[4-(4-fluorophenoxy)-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CC(Oc2ccc(F)cc2)CC1CN(CCc1ccc(F)cc1)C(=O)c1cn(-c2ccc(F)cc2)cn1)C(C)OC
InChIInChI=1S/C38H43F3N6O5/c1-24(42-3)36(48)44-35(25(2)51-4)38(50)47-21-33(52-32-15-11-29(41)12-16-32)19-31(47)20-45(18-17-26-5-7-27(39)8-6-26)37(49)34-22-46(23-43-34)30-13-9-28(40)10-14-30/h5-16,22-25,31,33,35,42H,17-21H2,1-4H3,(H,44,48)
InChIKeyJEPBDYGSEYECKI-UHFFFAOYSA-N
MW720.79 g/mol
LogP4.15
Rot. Bonds15

About N-[[4-(4-fluorophenoxy)-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide

N-[[4-(4-fluorophenoxy)-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide (PubChem CID 77445340) has the molecular formula C38H43F3N6O5 and a molecular weight of 720.79 g/mol. Its IUPAC name is N-[[4-(4-fluorophenoxy)-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenoxy)-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide
PubChem CID77445340
Molecular FormulaC38H43F3N6O5
Molecular Weight720.79 g/mol
Exact Mass720.32
IUPAC NameN-[[4-(4-fluorophenoxy)-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CC(Oc2ccc(F)cc2)CC1CN(CCc1ccc(F)cc1)C(=O)c1cn(-c2ccc(F)cc2)cn1)C(C)OC
InChIInChI=1S/C38H43F3N6O5/c1-24(42-3)36(48)44-35(25(2)51-4)38(50)47-21-33(52-32-15-11-29(41)12-16-32)19-31(47)20-45(18-17-26-5-7-27(39)8-6-26)37(49)34-22-46(23-43-34)30-13-9-28(40)10-14-30/h5-16,22-25,31,33,35,42H,17-21H2,1-4H3,(H,44,48)
InChIKeyJEPBDYGSEYECKI-UHFFFAOYSA-N
XLogP4.15
TPSA118.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.79
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide
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(2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
CID 56954024
(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxy-N-(4-phenylmethoxyphenyl)propanamide
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(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
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CID 135869406
(R)-1-(1-(2-(4-methoxyphenyl)acetyl)pyrrolidin-3-yl)-N-phenethyl-1H-imidazole-5-carboxamide (1)
CID 134612038
N-[(1R)-1-[1-(4-ethoxyphenyl)-4-phenylimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide
CID 44455799
N-[(1R)-1-[1-(4-ethoxyphenyl)-4-phenylimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide
CID 44455800

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenoxy)-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide?
The IUPAC name of N-[[4-(4-fluorophenoxy)-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide (CID 77445340) is N-[[4-(4-fluorophenoxy)-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide.
What is the SMILES notation for N-[[4-(4-fluorophenoxy)-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide?
The canonical SMILES for N-[[4-(4-fluorophenoxy)-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide is CNC(C)C(=O)NC(C(=O)N1CC(Oc2ccc(F)cc2)CC1CN(CCc1ccc(F)cc1)C(=O)c1cn(-c2ccc(F)cc2)cn1)C(C)OC.
What is the InChIKey of N-[[4-(4-fluorophenoxy)-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide?
The InChIKey is JEPBDYGSEYECKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F3N6O5/c1-24(42-3)36(48)44-35(25(2)51-4)38(50)47-21-33(52-32-15-11-29(41)12-16-32)19-31(47)20-45(18-17-26-5-7-27(39)8-6-26)37(49)34-22-46(23-43-34)30-13-9-28(40)10-14-30/h5-16,22-25,31,33,35,42H,17-21H2,1-4H3,(H,44,48).
What are the key properties of N-[[4-(4-fluorophenoxy)-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide?
N-[[4-(4-fluorophenoxy)-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide has a molecular weight of 720.79 g/mol, XLogP of 4.15, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenoxy)-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide is sourced from PubChem (CID 77445340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).