4,4-difluoro-1-[2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide

C23H29F2N3O4 — CID 21042767

IUPAC4,4-difluoro-1-[2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide
SMILESC#CCCC(=O)NC(Cc1ccccc1)C(O)C(=O)N1CC(F)(F)CC1C(=O)NCCC
InChIInChI=1S/C23H29F2N3O4/c1-3-5-11-19(29)27-17(13-16-9-7-6-8-10-16)20(30)22(32)28-15-23(24,25)14-18(28)21(31)26-12-4-2/h1,6-10,17-18,20,30H,4-5,11-15H2,2H3,(H,26,31)(H,27,29)
InChIKeyDFCDHWQMUHLVGF-UHFFFAOYSA-N
MW449.50 g/mol
LogP1.25
Rot. Bonds10

About 4,4-difluoro-1-[2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide

4,4-difluoro-1-[2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide (PubChem CID 21042767) has the molecular formula C23H29F2N3O4 and a molecular weight of 449.50 g/mol. Its IUPAC name is 4,4-difluoro-1-[2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-1-[2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide
PubChem CID21042767
Molecular FormulaC23H29F2N3O4
Molecular Weight449.50 g/mol
Exact Mass449.21
IUPAC Name4,4-difluoro-1-[2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide
SMILESC#CCCC(=O)NC(Cc1ccccc1)C(O)C(=O)N1CC(F)(F)CC1C(=O)NCCC
InChIInChI=1S/C23H29F2N3O4/c1-3-5-11-19(29)27-17(13-16-9-7-6-8-10-16)20(30)22(32)28-15-23(24,25)14-18(28)21(31)26-12-4-2/h1,6-10,17-18,20,30H,4-5,11-15H2,2H3,(H,26,31)(H,27,29)
InChIKeyDFCDHWQMUHLVGF-UHFFFAOYSA-N
XLogP1.25
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide
CID 89373343
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 89373346
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-methylbutanoyl]amino]-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide
CID 71209551
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pentanoylamino)-4-phenylbutanoyl]-N-[[4-(methylamino)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142195114
N-[4-[4,4-difluoro-2-(propylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 21042901
N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 89373342
N-[4-[4,4-difluoro-2-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 21042897
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 58682387
4,4-difluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 21042757
prop-2-ynyl N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 58682103
1-[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 21042336
N-[4-[2-[(2-chlorophenyl)methylcarbamoyl]-4,4-difluoropyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methylpyrrole-2-carboxamide
CID 21042862

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide?
The IUPAC name of 4,4-difluoro-1-[2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide (CID 21042767) is 4,4-difluoro-1-[2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide.
What is the SMILES notation for 4,4-difluoro-1-[2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide?
The canonical SMILES for 4,4-difluoro-1-[2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide is C#CCCC(=O)NC(Cc1ccccc1)C(O)C(=O)N1CC(F)(F)CC1C(=O)NCCC.
What is the InChIKey of 4,4-difluoro-1-[2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide?
The InChIKey is DFCDHWQMUHLVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N3O4/c1-3-5-11-19(29)27-17(13-16-9-7-6-8-10-16)20(30)22(32)28-15-23(24,25)14-18(28)21(31)26-12-4-2/h1,6-10,17-18,20,30H,4-5,11-15H2,2H3,(H,26,31)(H,27,29).
What are the key properties of 4,4-difluoro-1-[2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide?
4,4-difluoro-1-[2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide has a molecular weight of 449.50 g/mol, XLogP of 1.25, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 21042767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).