N-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2,5-dimethylbenzamide

C25H30F2N2O4 — CID 143016762

IUPACN-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2,5-dimethylbenzamide
SMILESCc1cc(O)c(C)c(C(=O)NC(Cc2ccccc2)C(O)C(=O)N2CC(C)(C)C(F)(F)C2)c1
InChIInChI=1S/C25H30F2N2O4/c1-15-10-18(16(2)20(30)11-15)22(32)28-19(12-17-8-6-5-7-9-17)21(31)23(33)29-13-24(3,4)25(26,27)14-29/h5-11,19,21,30-31H,12-14H2,1-4H3,(H,28,32)
InChIKeyUUHODHQTLIBEGG-UHFFFAOYSA-N
MW460.52 g/mol
LogP3.21
Rot. Bonds6

About N-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2,5-dimethylbenzamide

N-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2,5-dimethylbenzamide (PubChem CID 143016762) has the molecular formula C25H30F2N2O4 and a molecular weight of 460.52 g/mol. Its IUPAC name is N-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2,5-dimethylbenzamide
PubChem CID143016762
Molecular FormulaC25H30F2N2O4
Molecular Weight460.52 g/mol
Exact Mass460.22
IUPAC NameN-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2,5-dimethylbenzamide
SMILESCc1cc(O)c(C)c(C(=O)NC(Cc2ccccc2)C(O)C(=O)N2CC(C)(C)C(F)(F)C2)c1
InChIInChI=1S/C25H30F2N2O4/c1-15-10-18(16(2)20(30)11-15)22(32)28-19(12-17-8-6-5-7-9-17)21(31)23(33)29-13-24(3,4)25(26,27)14-29/h5-11,19,21,30-31H,12-14H2,1-4H3,(H,28,32)
InChIKeyUUHODHQTLIBEGG-UHFFFAOYSA-N
XLogP3.21
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid
CID 69425184
4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 70341988
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 5279003
N-ethyl-4,4-difluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 21043057
N-[(2S,3S)-4-[(1S)-6-ethyl-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
CID 162598877
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 514623
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-5-phenylpentanoyl]-3,3-dimethyl-N-[(3-methyl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 163601030
(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 514620
4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 143016739
N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 21043005
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide
CID 58682203
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methyl-N-propylpyrrolidine-2-carboxamide
CID 163585952

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2,5-dimethylbenzamide?
The IUPAC name of N-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2,5-dimethylbenzamide (CID 143016762) is N-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2,5-dimethylbenzamide.
What is the SMILES notation for N-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2,5-dimethylbenzamide?
The canonical SMILES for N-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2,5-dimethylbenzamide is Cc1cc(O)c(C)c(C(=O)NC(Cc2ccccc2)C(O)C(=O)N2CC(C)(C)C(F)(F)C2)c1.
What is the InChIKey of N-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2,5-dimethylbenzamide?
The InChIKey is UUHODHQTLIBEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O4/c1-15-10-18(16(2)20(30)11-15)22(32)28-19(12-17-8-6-5-7-9-17)21(31)23(33)29-13-24(3,4)25(26,27)14-29/h5-11,19,21,30-31H,12-14H2,1-4H3,(H,28,32).
What are the key properties of N-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2,5-dimethylbenzamide?
N-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2,5-dimethylbenzamide has a molecular weight of 460.52 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2,5-dimethylbenzamide is sourced from PubChem (CID 143016762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).