2-[1-[(4-chlorophenyl)carbamoyl]-2-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-4-methoxypyrrolidin-2-yl]acetic acid

C26H28ClFN4O6 — CID 68805974

IUPAC2-[1-[(4-chlorophenyl)carbamoyl]-2-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-4-methoxypyrrolidin-2-yl]acetic acid
SMILESCOC1CN(C(=O)Nc2ccc(Cl)cc2)C(CC(=O)O)(C(=O)Nc2ccc(N3CCCCC3=O)cc2F)C1
InChIInChI=1S/C26H28ClFN4O6/c1-38-19-13-26(14-23(34)35,32(15-19)25(37)29-17-7-5-16(27)6-8-17)24(36)30-21-10-9-18(12-20(21)28)31-11-3-2-4-22(31)33/h5-10,12,19H,2-4,11,13-15H2,1H3,(H,29,37)(H,30,36)(H,34,35)
InChIKeySTDUPIADNDLYQU-UHFFFAOYSA-N
MW546.98 g/mol
LogP4.10
Rot. Bonds7

About 2-[1-[(4-chlorophenyl)carbamoyl]-2-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-4-methoxypyrrolidin-2-yl]acetic acid

2-[1-[(4-chlorophenyl)carbamoyl]-2-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-4-methoxypyrrolidin-2-yl]acetic acid (PubChem CID 68805974) has the molecular formula C26H28ClFN4O6 and a molecular weight of 546.98 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)carbamoyl]-2-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-4-methoxypyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)carbamoyl]-2-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-4-methoxypyrrolidin-2-yl]acetic acid
PubChem CID68805974
Molecular FormulaC26H28ClFN4O6
Molecular Weight546.98 g/mol
Exact Mass546.17
IUPAC Name2-[1-[(4-chlorophenyl)carbamoyl]-2-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-4-methoxypyrrolidin-2-yl]acetic acid
SMILESCOC1CN(C(=O)Nc2ccc(Cl)cc2)C(CC(=O)O)(C(=O)Nc2ccc(N3CCCCC3=O)cc2F)C1
InChIInChI=1S/C26H28ClFN4O6/c1-38-19-13-26(14-23(34)35,32(15-19)25(37)29-17-7-5-16(27)6-8-17)24(36)30-21-10-9-18(12-20(21)28)31-11-3-2-4-22(31)33/h5-10,12,19H,2-4,11,13-15H2,1H3,(H,29,37)(H,30,36)(H,34,35)
InChIKeySTDUPIADNDLYQU-UHFFFAOYSA-N
XLogP4.10
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.98
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-(methoxymethyl)cyclopropane-1-carboxamide
CID 91607894
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 21026057
1-[(4-chlorophenyl)carbamoyl-methylamino]-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
CID 91468630
ethyl 1-[(4-chlorophenyl)carbamoyl]-5-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylate
CID 68812787
1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 21026109
(2R)-1-N-(4-chlorophenyl)-4-methoxy-2-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 143526130
(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
(2R)-2-acetyl-N-(4-chlorophenyl)-4-methoxy-2-methylpyrrolidine-1-carboxamide
CID 70665653
(2R,4R)-2-N-[4-(3-benzoyl-2-oxopyrrolidin-1-yl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 68913283
2-N-(4-chlorophenyl)-1-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrazolidine-1,2-dicarboxamide
CID 11453998
N-(4-chlorophenyl)-4-(2-oxopiperidin-1-yl)benzamide
CID 36678322
1-N-(4-chlorophenyl)-4-hydroxy-2-N-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 21026013

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)carbamoyl]-2-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-4-methoxypyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(4-chlorophenyl)carbamoyl]-2-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-4-methoxypyrrolidin-2-yl]acetic acid (CID 68805974) is 2-[1-[(4-chlorophenyl)carbamoyl]-2-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-4-methoxypyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)carbamoyl]-2-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-4-methoxypyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-chlorophenyl)carbamoyl]-2-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-4-methoxypyrrolidin-2-yl]acetic acid is COC1CN(C(=O)Nc2ccc(Cl)cc2)C(CC(=O)O)(C(=O)Nc2ccc(N3CCCCC3=O)cc2F)C1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)carbamoyl]-2-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-4-methoxypyrrolidin-2-yl]acetic acid?
The InChIKey is STDUPIADNDLYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O6/c1-38-19-13-26(14-23(34)35,32(15-19)25(37)29-17-7-5-16(27)6-8-17)24(36)30-21-10-9-18(12-20(21)28)31-11-3-2-4-22(31)33/h5-10,12,19H,2-4,11,13-15H2,1H3,(H,29,37)(H,30,36)(H,34,35).
What are the key properties of 2-[1-[(4-chlorophenyl)carbamoyl]-2-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-4-methoxypyrrolidin-2-yl]acetic acid?
2-[1-[(4-chlorophenyl)carbamoyl]-2-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-4-methoxypyrrolidin-2-yl]acetic acid has a molecular weight of 546.98 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)carbamoyl]-2-[[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-4-methoxypyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 68805974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).