2-(4-methoxyphenyl)-5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide;5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide

C48H57F3N8O4 — CID 142279732

IUPAC2-(4-methoxyphenyl)-5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide;5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
SMILESCOc1ccc(-c2[nH]c(C)cc2C(=O)NCC2CCC(c3nccn3C)CC2)cc1.Cc1cc(C(=O)NCC2CCC(c3nccn3C)CC2)c(-c2ccc(OC(F)(F)F)cc2)[nH]1
InChIInChI=1S/C24H27F3N4O2.C24H30N4O2/c1-15-13-20(21(30-15)17-7-9-19(10-8-17)33-24(25,26)27)23(32)29-14-16-3-5-18(6-4-16)22-28-11-12-31(22)2;1-16-14-21(22(27-16)18-8-10-20(30-3)11-9-18)24(29)26-15-17-4-6-19(7-5-17)23-25-12-13-28(23)2/h7-13,16,18,30H,3-6,14H2,1-2H3,(H,29,32);8-14,17,19,27H,4-7,15H2,1-3H3,(H,26,29)
InChIKeyKGJRIVGVVNRBAF-UHFFFAOYSA-N
MW867.03 g/mol
LogP9.76
Rot. Bonds12

About 2-(4-methoxyphenyl)-5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide;5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide

2-(4-methoxyphenyl)-5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide;5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 142279732) has the molecular formula C48H57F3N8O4 and a molecular weight of 867.03 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide;5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide;5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
PubChem CID142279732
Molecular FormulaC48H57F3N8O4
Molecular Weight867.03 g/mol
Exact Mass866.45
IUPAC Name2-(4-methoxyphenyl)-5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide;5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
SMILESCOc1ccc(-c2[nH]c(C)cc2C(=O)NCC2CCC(c3nccn3C)CC2)cc1.Cc1cc(C(=O)NCC2CCC(c3nccn3C)CC2)c(-c2ccc(OC(F)(F)F)cc2)[nH]1
InChIInChI=1S/C24H27F3N4O2.C24H30N4O2/c1-15-13-20(21(30-15)17-7-9-19(10-8-17)33-24(25,26)27)23(32)29-14-16-3-5-18(6-4-16)22-28-11-12-31(22)2;1-16-14-21(22(27-16)18-8-10-20(30-3)11-9-18)24(29)26-15-17-4-6-19(7-5-17)23-25-12-13-28(23)2/h7-13,16,18,30H,3-6,14H2,1-2H3,(H,29,32);8-14,17,19,27H,4-7,15H2,1-3H3,(H,26,29)
InChIKeyKGJRIVGVVNRBAF-UHFFFAOYSA-N
XLogP9.76
TPSA143.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.03
LogP ≤ 59.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-(4-methoxyphenyl)-5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide;5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide with MolForge

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Related Compounds

(2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide
CID 10057033
3-[2-(1H-imidazol-5-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)imidazo[4,5-b]pyridine-6-carboxamide
CID 44533867
2-[(10S,13S,19S,22S,25S,28S,31S,34R)-10-carbamoyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-13,34-dimethyl-4,12,18,21,24,27,30,33,36-nonaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]acetic acid
CID 161368915
N-[(1S)-1-[4-(difluoromethoxy)phenyl]butyl]-2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]benzimidazole-4-carboxamide
CID 166594728
Ac-hLys(1)-Lys-D-Ala-Trp(5-F)-Trp(5-F)-Asp-His-Tyr(Me)-aMePro-Phe(4-CO2H)(1)-NH2
CID 166611944
US11053243, Example 193
CID 66697453
Ac-D-Lys(1)-D-Ala-Trp(5-F)-Trp(5-F)-Asp-His-Tyr(Me)-aMePro-Phe(4-CO2H)(1)-NH2
CID 166611898
2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid
CID 166611906
2-[(8S,11S,17S,20S,23S,26S,29S,32R)-8-carbamoyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,32-dimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-trien-23-yl]acetic acid
CID 166611941
2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,34-nonaoxo-4,10,13,16,19,22,25,28,33-nonazatricyclo[33.2.2.06,10]nonatriaconta-1(38),35(39),36-trien-18-yl]acetic acid
CID 149133158
N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide
CID 44606654
(2S)-2-[[(2S)-2-amino-3-[2-(4-methoxyphenyl)-1H-imidazol-5-yl]propanoyl]amino]-N-[(2S)-1-(benzylamino)-3-[2-(4-methoxyphenyl)-1H-imidazol-5-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 137643333

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide;5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-(4-methoxyphenyl)-5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide;5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide (CID 142279732) is 2-(4-methoxyphenyl)-5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide;5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide;5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-(4-methoxyphenyl)-5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide;5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide is COc1ccc(-c2[nH]c(C)cc2C(=O)NCC2CCC(c3nccn3C)CC2)cc1.Cc1cc(C(=O)NCC2CCC(c3nccn3C)CC2)c(-c2ccc(OC(F)(F)F)cc2)[nH]1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide;5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
The InChIKey is KGJRIVGVVNRBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O2.C24H30N4O2/c1-15-13-20(21(30-15)17-7-9-19(10-8-17)33-24(25,26)27)23(32)29-14-16-3-5-18(6-4-16)22-28-11-12-31(22)2;1-16-14-21(22(27-16)18-8-10-20(30-3)11-9-18)24(29)26-15-17-4-6-19(7-5-17)23-25-12-13-28(23)2/h7-13,16,18,30H,3-6,14H2,1-2H3,(H,29,32);8-14,17,19,27H,4-7,15H2,1-3H3,(H,26,29).
What are the key properties of 2-(4-methoxyphenyl)-5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide;5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
2-(4-methoxyphenyl)-5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide;5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 867.03 g/mol, XLogP of 9.76, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide;5-methyl-N-[[4-(1-methylimidazol-2-yl)cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 142279732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).