(2R,4S)-2-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-1-N-(4-methylphenyl)-4-(2H-tetrazol-5-yl)pyrrolidine-1,2-dicarboxamide

C25H27FN8O3 — CID 67592657

IUPAC(2R,4S)-2-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-1-N-(4-methylphenyl)-4-(2H-tetrazol-5-yl)pyrrolidine-1,2-dicarboxamide
SMILESCc1ccc(NC(=O)N2C[C@@H](c3nn[nH]n3)C[C@@H]2C(=O)Nc2ccc(N3CCCCC3=O)cc2F)cc1
InChIInChI=1S/C25H27FN8O3/c1-15-5-7-17(8-6-15)27-25(37)34-14-16(23-29-31-32-30-23)12-21(34)24(36)28-20-10-9-18(13-19(20)26)33-11-3-2-4-22(33)35/h5-10,13,16,21H,2-4,11-12,14H2,1H3,(H,27,37)(H,28,36)(H,29,30,31,32)/t16-,21+/m0/s1
InChIKeyYYUBMTUJSZIXAU-HRAATJIYSA-N
MW506.54 g/mol
LogP3.19
Rot. Bonds5

About (2R,4S)-2-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-1-N-(4-methylphenyl)-4-(2H-tetrazol-5-yl)pyrrolidine-1,2-dicarboxamide

(2R,4S)-2-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-1-N-(4-methylphenyl)-4-(2H-tetrazol-5-yl)pyrrolidine-1,2-dicarboxamide (PubChem CID 67592657) has the molecular formula C25H27FN8O3 and a molecular weight of 506.54 g/mol. Its IUPAC name is (2R,4S)-2-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-1-N-(4-methylphenyl)-4-(2H-tetrazol-5-yl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4S)-2-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-1-N-(4-methylphenyl)-4-(2H-tetrazol-5-yl)pyrrolidine-1,2-dicarboxamide
PubChem CID67592657
Molecular FormulaC25H27FN8O3
Molecular Weight506.54 g/mol
Exact Mass506.22
IUPAC Name(2R,4S)-2-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-1-N-(4-methylphenyl)-4-(2H-tetrazol-5-yl)pyrrolidine-1,2-dicarboxamide
SMILESCc1ccc(NC(=O)N2C[C@@H](c3nn[nH]n3)C[C@@H]2C(=O)Nc2ccc(N3CCCCC3=O)cc2F)cc1
InChIInChI=1S/C25H27FN8O3/c1-15-5-7-17(8-6-15)27-25(37)34-14-16(23-29-31-32-30-23)12-21(34)24(36)28-20-10-9-18(13-19(20)26)33-11-3-2-4-22(33)35/h5-10,13,16,21H,2-4,11-12,14H2,1H3,(H,27,37)(H,28,36)(H,29,30,31,32)/t16-,21+/m0/s1
InChIKeyYYUBMTUJSZIXAU-HRAATJIYSA-N
XLogP3.19
TPSA136.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[(4-chlorophenyl)carbamoyl]-5-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylate
CID 68812787
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 21026057
1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 21026109
1-N-(4-chlorophenyl)-4-hydroxy-2-N-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 21026013
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 72812814
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 11352019
(2R,4R)-1-N-(4-chlorophenyl)-4-methyl-2-N-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]pyrrolidine-1,2-dicarboxamide
CID 58619659
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 10311348
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methyl-3-oxomorpholin-4-yl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 66593437
2-[1-[(4-chlorophenyl)carbamoyl]-2-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-4-methoxypyrrolidin-2-yl]acetic acid
CID 68805974
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 11202026
(2S,4R)-1-N-(4-chlorophenyl)-2-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 11591437

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-1-N-(4-methylphenyl)-4-(2H-tetrazol-5-yl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R,4S)-2-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-1-N-(4-methylphenyl)-4-(2H-tetrazol-5-yl)pyrrolidine-1,2-dicarboxamide (CID 67592657) is (2R,4S)-2-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-1-N-(4-methylphenyl)-4-(2H-tetrazol-5-yl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R,4S)-2-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-1-N-(4-methylphenyl)-4-(2H-tetrazol-5-yl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R,4S)-2-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-1-N-(4-methylphenyl)-4-(2H-tetrazol-5-yl)pyrrolidine-1,2-dicarboxamide is Cc1ccc(NC(=O)N2C[C@@H](c3nn[nH]n3)C[C@@H]2C(=O)Nc2ccc(N3CCCCC3=O)cc2F)cc1.
What is the InChIKey of (2R,4S)-2-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-1-N-(4-methylphenyl)-4-(2H-tetrazol-5-yl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is YYUBMTUJSZIXAU-HRAATJIYSA-N. The full InChI is InChI=1S/C25H27FN8O3/c1-15-5-7-17(8-6-15)27-25(37)34-14-16(23-29-31-32-30-23)12-21(34)24(36)28-20-10-9-18(13-19(20)26)33-11-3-2-4-22(33)35/h5-10,13,16,21H,2-4,11-12,14H2,1H3,(H,27,37)(H,28,36)(H,29,30,31,32)/t16-,21+/m0/s1.
What are the key properties of (2R,4S)-2-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-1-N-(4-methylphenyl)-4-(2H-tetrazol-5-yl)pyrrolidine-1,2-dicarboxamide?
(2R,4S)-2-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-1-N-(4-methylphenyl)-4-(2H-tetrazol-5-yl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 506.54 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-1-N-(4-methylphenyl)-4-(2H-tetrazol-5-yl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 67592657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).