1-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrole;N-phenylformamide

C42H53FN2O4 — CID 142178467

IUPAC1-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrole;N-phenylformamide
SMILESC=C(CC1CC(CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C)c2C(C)C)OC(C)(C)O1)OC(C)(C)C.O=CNc1ccccc1
InChIInChI=1S/C35H46FNO3.C7H7NO/c1-23(2)32-25(4)31(26-13-11-10-12-14-26)33(27-15-17-28(36)18-16-27)37(32)20-19-29-22-30(40-35(8,9)39-29)21-24(3)38-34(5,6)7;9-6-8-7-4-2-1-3-5-7/h10-18,23,29-30H,3,19-22H2,1-2,4-9H3;1-6H,(H,8,9)
InChIKeyLYPQOBGHWRWLQD-UHFFFAOYSA-N
MW668.89 g/mol
LogP10.67
Rot. Bonds11

About 1-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrole;N-phenylformamide

1-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrole;N-phenylformamide (PubChem CID 142178467) has the molecular formula C42H53FN2O4 and a molecular weight of 668.89 g/mol. Its IUPAC name is 1-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrole;N-phenylformamide.

Molecular Properties

Compound Name1-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrole;N-phenylformamide
PubChem CID142178467
Molecular FormulaC42H53FN2O4
Molecular Weight668.89 g/mol
Exact Mass668.40
IUPAC Name1-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrole;N-phenylformamide
SMILESC=C(CC1CC(CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C)c2C(C)C)OC(C)(C)O1)OC(C)(C)C.O=CNc1ccccc1
InChIInChI=1S/C35H46FNO3.C7H7NO/c1-23(2)32-25(4)31(26-13-11-10-12-14-26)33(27-15-17-28(36)18-16-27)37(32)20-19-29-22-30(40-35(8,9)39-29)21-24(3)38-34(5,6)7;9-6-8-7-4-2-1-3-5-7/h10-18,23,29-30H,3,19-22H2,1-2,4-9H3;1-6H,(H,8,9)
InChIKeyLYPQOBGHWRWLQD-UHFFFAOYSA-N
XLogP10.67
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.89
LogP ≤ 510.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrole;N-phenylformamide with MolForge

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Related Compounds

tert-butyl 2-[(4S,6S)-6-[2-[2-(4-fluorophenyl)-4-phenyl-3-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 122463320
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
tert-butyl 2-[6-[2-[2,3-diphenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 75212890
tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-4-[[4-(2-hydroxyethoxy)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 158338092
tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(4-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 71776448
benzyl 1-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxylate
CID 68930835
calcium;tert-butyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;tert-butyl 2-[(4R,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;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;methane;dihydroxide
CID 159102513
tert-butyl 2-[(4S,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(2-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 99652309
4-[[1-[2-[(4R,6R)-2,2-dimethyl-6-(2-oxopropyl)-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid
CID 59847176
(4S,6S)-6-[2-[2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 71025930
propan-2-yl 2-[(7R,9R)-7-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6,10-dioxaspiro[4.5]decan-9-yl]acetate
CID 58273101
tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 71777398

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrole;N-phenylformamide?
The IUPAC name of 1-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrole;N-phenylformamide (CID 142178467) is 1-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrole;N-phenylformamide.
What is the SMILES notation for 1-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrole;N-phenylformamide?
The canonical SMILES for 1-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrole;N-phenylformamide is C=C(CC1CC(CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C)c2C(C)C)OC(C)(C)O1)OC(C)(C)C.O=CNc1ccccc1.
What is the InChIKey of 1-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrole;N-phenylformamide?
The InChIKey is LYPQOBGHWRWLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46FNO3.C7H7NO/c1-23(2)32-25(4)31(26-13-11-10-12-14-26)33(27-15-17-28(36)18-16-27)37(32)20-19-29-22-30(40-35(8,9)39-29)21-24(3)38-34(5,6)7;9-6-8-7-4-2-1-3-5-7/h10-18,23,29-30H,3,19-22H2,1-2,4-9H3;1-6H,(H,8,9).
What are the key properties of 1-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrole;N-phenylformamide?
1-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrole;N-phenylformamide has a molecular weight of 668.89 g/mol, XLogP of 10.67, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrole;N-phenylformamide is sourced from PubChem (CID 142178467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).