4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]imidazole-1-carboxamide

C29H30N4O4S — CID 167474040

IUPAC4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]imidazole-1-carboxamide
SMILESCS(=O)(=O)c1ccc(COc2ccc(-c3cn(C(=O)NC[C@H]4CCN(c5ccccc5)C4)cn3)cc2)cc1
InChIInChI=1S/C29H30N4O4S/c1-38(35,36)27-13-7-22(8-14-27)20-37-26-11-9-24(10-12-26)28-19-33(21-31-28)29(34)30-17-23-15-16-32(18-23)25-5-3-2-4-6-25/h2-14,19,21,23H,15-18,20H2,1H3,(H,30,34)/t23-/m1/s1
InChIKeyAPPDZVGFAFRIAI-HSZRJFAPSA-N
MW530.65 g/mol
LogP4.62
Rot. Bonds8

About 4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]imidazole-1-carboxamide

4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]imidazole-1-carboxamide (PubChem CID 167474040) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is 4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]imidazole-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]imidazole-1-carboxamide
PubChem CID167474040
Molecular FormulaC29H30N4O4S
Molecular Weight530.65 g/mol
Exact Mass530.20
IUPAC Name4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]imidazole-1-carboxamide
SMILESCS(=O)(=O)c1ccc(COc2ccc(-c3cn(C(=O)NC[C@H]4CCN(c5ccccc5)C4)cn3)cc2)cc1
InChIInChI=1S/C29H30N4O4S/c1-38(35,36)27-13-7-22(8-14-27)20-37-26-11-9-24(10-12-26)28-19-33(21-31-28)29(34)30-17-23-15-16-32(18-23)25-5-3-2-4-6-25/h2-14,19,21,23H,15-18,20H2,1H3,(H,30,34)/t23-/m1/s1
InChIKeyAPPDZVGFAFRIAI-HSZRJFAPSA-N
XLogP4.62
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[(1-methyltriazol-4-yl)methoxy]phenyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]imidazole-1-carboxamide
CID 167474235
4-[4-[[4-(methylsulfonylmethylsulfonylamino)phenyl]methoxy]phenyl]-N-[(1-phenylazetidin-3-yl)methyl]imidazole-1-carboxamide
CID 167474108
N-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]-4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]imidazole-1-carboxamide
CID 167474140
4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]-N-(4-pyrazol-1-ylbutyl)imidazole-1-carboxamide
CID 176736364
4-[4-[(3-morpholin-4-ylphenyl)methoxy]phenyl]-N-(4-phenylbutyl)imidazole-1-carboxamide
CID 167474015
2-[[1-(5-fluoro-2-pyridinyl)pyrrolidin-3-yl]methyl]-4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]imidazole-1-carboxamide
CID 175845509
4-methoxy-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboxamide
CID 122559036
tert-butyl 4-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methoxy]phenyl]imidazole-1-carboxylate
CID 167474178
3-(4-methoxyphenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 46402981
(2S)-2-methylsulfonyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide
CID 94166556
2-methylsulfonyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 51082052
N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-4-pyridin-3-ylpiperazine-1-carboxamide
CID 125444699

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]imidazole-1-carboxamide?
The IUPAC name of 4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]imidazole-1-carboxamide (CID 167474040) is 4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]imidazole-1-carboxamide.
What is the SMILES notation for 4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]imidazole-1-carboxamide?
The canonical SMILES for 4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]imidazole-1-carboxamide is CS(=O)(=O)c1ccc(COc2ccc(-c3cn(C(=O)NC[C@H]4CCN(c5ccccc5)C4)cn3)cc2)cc1.
What is the InChIKey of 4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]imidazole-1-carboxamide?
The InChIKey is APPDZVGFAFRIAI-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-38(35,36)27-13-7-22(8-14-27)20-37-26-11-9-24(10-12-26)28-19-33(21-31-28)29(34)30-17-23-15-16-32(18-23)25-5-3-2-4-6-25/h2-14,19,21,23H,15-18,20H2,1H3,(H,30,34)/t23-/m1/s1.
What are the key properties of 4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]imidazole-1-carboxamide?
4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]imidazole-1-carboxamide has a molecular weight of 530.65 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]imidazole-1-carboxamide is sourced from PubChem (CID 167474040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).