ethane;1-ethyl-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;(4-phenylmethoxyoxan-2-yl)methanol

C43H51FN2O4 — CID 143542284

IUPACethane;1-ethyl-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;(4-phenylmethoxyoxan-2-yl)methanol
SMILESCC.CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C.OCC1CC(OCc2ccccc2)CCO1
InChIInChI=1S/C28H27FN2O.C13H18O3.C2H6/c1-4-31-26(19(2)3)25(28(32)30-23-13-9-6-10-14-23)24(20-11-7-5-8-12-20)27(31)21-15-17-22(29)18-16-21;14-9-13-8-12(6-7-15-13)16-10-11-4-2-1-3-5-11;1-2/h5-19H,4H2,1-3H3,(H,30,32);1-5,12-14H,6-10H2;1-2H3
InChIKeyJRFPELYHCYJCTH-UHFFFAOYSA-N
MW678.89 g/mol
LogP10.13
Rot. Bonds10

About ethane;1-ethyl-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;(4-phenylmethoxyoxan-2-yl)methanol

ethane;1-ethyl-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;(4-phenylmethoxyoxan-2-yl)methanol (PubChem CID 143542284) has the molecular formula C43H51FN2O4 and a molecular weight of 678.89 g/mol. Its IUPAC name is ethane;1-ethyl-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;(4-phenylmethoxyoxan-2-yl)methanol.

Molecular Properties

Compound Nameethane;1-ethyl-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;(4-phenylmethoxyoxan-2-yl)methanol
PubChem CID143542284
Molecular FormulaC43H51FN2O4
Molecular Weight678.89 g/mol
Exact Mass678.38
IUPAC Nameethane;1-ethyl-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;(4-phenylmethoxyoxan-2-yl)methanol
SMILESCC.CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C.OCC1CC(OCc2ccccc2)CCO1
InChIInChI=1S/C28H27FN2O.C13H18O3.C2H6/c1-4-31-26(19(2)3)25(28(32)30-23-13-9-6-10-14-23)24(20-11-7-5-8-12-20)27(31)21-15-17-22(29)18-16-21;14-9-13-8-12(6-7-15-13)16-10-11-4-2-1-3-5-11;1-2/h5-19H,4H2,1-3H3,(H,30,32);1-5,12-14H,6-10H2;1-2H3
InChIKeyJRFPELYHCYJCTH-UHFFFAOYSA-N
XLogP10.13
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.89
LogP ≤ 510.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-fluorophenyl)-1-[2-(6-oxo-4-phenylmethoxyoxan-2-yl)ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 22894759
5-(4-fluorophenyl)-1-pentyl-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 16751805
5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-4-phenyl-N-(4-phenylmethoxyphenyl)-2-propan-2-ylpyrrole-3-carboxamide
CID 15229008
N,5-bis(4-fluorophenyl)-1-[(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 11956561
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-[[4-(phenylmethoxymethyl)phenyl]carbamoyl]-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11193236
5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)pyrrole-3-carboxamide
CID 11956451
5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;methane
CID 158921899
1-(4-aminobutyl)-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 11956447
propan-2-yl 2-[(6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 71029853
5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide
CID 142058881
1-[2-[(5R)-5,6-dihydroxy-3-methylideneoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 163699543
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(propan-2-yloxymethyl)phenyl]carbamoyl]pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11490572

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;(4-phenylmethoxyoxan-2-yl)methanol?
The IUPAC name of ethane;1-ethyl-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;(4-phenylmethoxyoxan-2-yl)methanol (CID 143542284) is ethane;1-ethyl-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;(4-phenylmethoxyoxan-2-yl)methanol.
What is the SMILES notation for ethane;1-ethyl-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;(4-phenylmethoxyoxan-2-yl)methanol?
The canonical SMILES for ethane;1-ethyl-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;(4-phenylmethoxyoxan-2-yl)methanol is CC.CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C.OCC1CC(OCc2ccccc2)CCO1.
What is the InChIKey of ethane;1-ethyl-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;(4-phenylmethoxyoxan-2-yl)methanol?
The InChIKey is JRFPELYHCYJCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O.C13H18O3.C2H6/c1-4-31-26(19(2)3)25(28(32)30-23-13-9-6-10-14-23)24(20-11-7-5-8-12-20)27(31)21-15-17-22(29)18-16-21;14-9-13-8-12(6-7-15-13)16-10-11-4-2-1-3-5-11;1-2/h5-19H,4H2,1-3H3,(H,30,32);1-5,12-14H,6-10H2;1-2H3.
What are the key properties of ethane;1-ethyl-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;(4-phenylmethoxyoxan-2-yl)methanol?
ethane;1-ethyl-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;(4-phenylmethoxyoxan-2-yl)methanol has a molecular weight of 678.89 g/mol, XLogP of 10.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;(4-phenylmethoxyoxan-2-yl)methanol is sourced from PubChem (CID 143542284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).