2,3-bis[3,3-bis(4-fluorophenyl)-2-oxopyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]butanediamide

C49H35F10N5O4 — CID 90988993

IUPAC2,3-bis[3,3-bis(4-fluorophenyl)-2-oxopyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]butanediamide
SMILESNC(=O)C(c1ccc(C(F)(F)F)cc1)(N1CCC(c2ccc(F)cc2)(c2ccc(F)cc2)C1=O)C(C(N)=O)(c1ccc(C(F)(F)F)cn1)N1CCC(c2ccc(F)cc2)(c2ccc(F)cc2)C1=O
InChIInChI=1S/C49H35F10N5O4/c50-35-14-5-28(6-15-35)44(29-7-16-36(51)17-8-29)23-25-63(42(44)67)46(40(60)65,32-1-3-33(4-2-32)48(54,55)56)47(41(61)66,39-22-13-34(27-62-39)49(57,58)59)64-26-24-45(43(64)68,30-9-18-37(52)19-10-30)31-11-20-38(53)21-12-31/h1-22,27H,23-26H2,(H2,60,65)(H2,61,66)
InChIKeyJOAKZRBNXRCYTD-UHFFFAOYSA-N
MW947.83 g/mol
LogP8.17
Rot. Bonds11

About 2,3-bis[3,3-bis(4-fluorophenyl)-2-oxopyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]butanediamide

2,3-bis[3,3-bis(4-fluorophenyl)-2-oxopyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]butanediamide (PubChem CID 90988993) has the molecular formula C49H35F10N5O4 and a molecular weight of 947.83 g/mol. Its IUPAC name is 2,3-bis[3,3-bis(4-fluorophenyl)-2-oxopyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]butanediamide.

Molecular Properties

Compound Name2,3-bis[3,3-bis(4-fluorophenyl)-2-oxopyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]butanediamide
PubChem CID90988993
Molecular FormulaC49H35F10N5O4
Molecular Weight947.83 g/mol
Exact Mass947.25
IUPAC Name2,3-bis[3,3-bis(4-fluorophenyl)-2-oxopyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]butanediamide
SMILESNC(=O)C(c1ccc(C(F)(F)F)cc1)(N1CCC(c2ccc(F)cc2)(c2ccc(F)cc2)C1=O)C(C(N)=O)(c1ccc(C(F)(F)F)cn1)N1CCC(c2ccc(F)cc2)(c2ccc(F)cc2)C1=O
InChIInChI=1S/C49H35F10N5O4/c50-35-14-5-28(6-15-35)44(29-7-16-36(51)17-8-29)23-25-63(42(44)67)46(40(60)65,32-1-3-33(4-2-32)48(54,55)56)47(41(61)66,39-22-13-34(27-62-39)49(57,58)59)64-26-24-45(43(64)68,30-9-18-37(52)19-10-30)31-11-20-38(53)21-12-31/h1-22,27H,23-26H2,(H2,60,65)(H2,61,66)
InChIKeyJOAKZRBNXRCYTD-UHFFFAOYSA-N
XLogP8.17
TPSA139.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.83
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxamide
CID 165138618
(2S,4R)-4-fluoro-1-[2-(5-fluoro-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138806
(2S,4R)-1-[(2R,3R)-1-acetyl-2-pyridin-3-ylpyrrolidine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140075
(2S,4R)-4-fluoro-1-(2-methyl-2-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140169
N-[1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamoyl]cyclobutyl]-3,5,7-trifluoroadamantane-1-carboxamide
CID 176455679
(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide
CID 16223992
(E)-N-[(2S)-1-[4-[(2,3-difluoro-4-methylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 16224599
(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-phenylpyridin-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 16224988
(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 16226638
2-(2-oxo-3,3-diphenylpyrrolidin-1-yl)-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}acetamide
CID 45275596
(E)-N-[(2S)-1-oxo-3-phenyl-1-[4-[[6-(trifluoromethyl)pyridin-3-yl]methyl]piperazin-1-yl]propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 59808337
(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 59808356

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[3,3-bis(4-fluorophenyl)-2-oxopyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]butanediamide?
The IUPAC name of 2,3-bis[3,3-bis(4-fluorophenyl)-2-oxopyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]butanediamide (CID 90988993) is 2,3-bis[3,3-bis(4-fluorophenyl)-2-oxopyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]butanediamide.
What is the SMILES notation for 2,3-bis[3,3-bis(4-fluorophenyl)-2-oxopyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]butanediamide?
The canonical SMILES for 2,3-bis[3,3-bis(4-fluorophenyl)-2-oxopyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]butanediamide is NC(=O)C(c1ccc(C(F)(F)F)cc1)(N1CCC(c2ccc(F)cc2)(c2ccc(F)cc2)C1=O)C(C(N)=O)(c1ccc(C(F)(F)F)cn1)N1CCC(c2ccc(F)cc2)(c2ccc(F)cc2)C1=O.
What is the InChIKey of 2,3-bis[3,3-bis(4-fluorophenyl)-2-oxopyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]butanediamide?
The InChIKey is JOAKZRBNXRCYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35F10N5O4/c50-35-14-5-28(6-15-35)44(29-7-16-36(51)17-8-29)23-25-63(42(44)67)46(40(60)65,32-1-3-33(4-2-32)48(54,55)56)47(41(61)66,39-22-13-34(27-62-39)49(57,58)59)64-26-24-45(43(64)68,30-9-18-37(52)19-10-30)31-11-20-38(53)21-12-31/h1-22,27H,23-26H2,(H2,60,65)(H2,61,66).
What are the key properties of 2,3-bis[3,3-bis(4-fluorophenyl)-2-oxopyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]butanediamide?
2,3-bis[3,3-bis(4-fluorophenyl)-2-oxopyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]butanediamide has a molecular weight of 947.83 g/mol, XLogP of 8.17, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[3,3-bis(4-fluorophenyl)-2-oxopyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]butanediamide is sourced from PubChem (CID 90988993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).