N-[4-[4,4-difluoro-2-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C27H29F2N5O5 — CID 21042883

IUPACN-[4-[4,4-difluoro-2-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CC(F)(F)CC1C(=O)NCc1cccnc1
InChIInChI=1S/C27H29F2N5O5/c1-16-22(17(2)39-33-16)25(37)32-20(11-18-7-4-3-5-8-18)23(35)26(38)34-15-27(28,29)12-21(34)24(36)31-14-19-9-6-10-30-13-19/h3-10,13,20-21,23,35H,11-12,14-15H2,1-2H3,(H,31,36)(H,32,37)
InChIKeyAXLNOWMVWVXPFS-UHFFFAOYSA-N
MW541.56 g/mol
LogP1.94
Rot. Bonds9

About N-[4-[4,4-difluoro-2-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[4-[4,4-difluoro-2-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 21042883) has the molecular formula C27H29F2N5O5 and a molecular weight of 541.56 g/mol. Its IUPAC name is N-[4-[4,4-difluoro-2-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4,4-difluoro-2-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID21042883
Molecular FormulaC27H29F2N5O5
Molecular Weight541.56 g/mol
Exact Mass541.21
IUPAC NameN-[4-[4,4-difluoro-2-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CC(F)(F)CC1C(=O)NCc1cccnc1
InChIInChI=1S/C27H29F2N5O5/c1-16-22(17(2)39-33-16)25(37)32-20(11-18-7-4-3-5-8-18)23(35)26(38)34-15-27(28,29)12-21(34)24(36)31-14-19-9-6-10-30-13-19/h3-10,13,20-21,23,35H,11-12,14-15H2,1-2H3,(H,31,36)(H,32,37)
InChIKeyAXLNOWMVWVXPFS-UHFFFAOYSA-N
XLogP1.94
TPSA137.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 71209563
(2S)-N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 58682271
N-[4-[4-[(2,6-difluorophenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 23396471
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
(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
4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide
CID 149403984
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-methylbutanoyl]amino]-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide
CID 71209551
N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 71219202
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
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pentanoylamino)-4-phenylbutanoyl]-N-[[4-(methylamino)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142195114

Frequently Asked Questions

What is the IUPAC name of N-[4-[4,4-difluoro-2-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[4-[4,4-difluoro-2-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 21042883) is N-[4-[4,4-difluoro-2-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-[4,4-difluoro-2-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[4-[4,4-difluoro-2-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CC(F)(F)CC1C(=O)NCc1cccnc1.
What is the InChIKey of N-[4-[4,4-difluoro-2-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is AXLNOWMVWVXPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O5/c1-16-22(17(2)39-33-16)25(37)32-20(11-18-7-4-3-5-8-18)23(35)26(38)34-15-27(28,29)12-21(34)24(36)31-14-19-9-6-10-30-13-19/h3-10,13,20-21,23,35H,11-12,14-15H2,1-2H3,(H,31,36)(H,32,37).
What are the key properties of N-[4-[4,4-difluoro-2-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-[4-[4,4-difluoro-2-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 541.56 g/mol, XLogP of 1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4,4-difluoro-2-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 21042883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).