N-[5-chloro-2-[4-[5-chloro-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]phenyl]formamide

C30H27Cl2F2N3O4 — CID 143823420

IUPACN-[5-chloro-2-[4-[5-chloro-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]phenyl]formamide
SMILESO=CNc1cc(Cl)ccc1C1C(c2cc(Cl)ccc2OCC(=O)N2CCCC2)CC(=O)NC1c1cc(F)ccc1F
InChIInChI=1S/C30H27Cl2F2N3O4/c31-17-4-8-26(41-15-28(40)37-9-1-2-10-37)21(11-17)22-14-27(39)36-30(23-13-19(33)5-7-24(23)34)29(22)20-6-3-18(32)12-25(20)35-16-38/h3-8,11-13,16,22,29-30H,1-2,9-10,14-15H2,(H,35,38)(H,36,39)
InChIKeyPTYLDKZZUIMLTQ-UHFFFAOYSA-N
MW602.47 g/mol
LogP5.97
Rot. Bonds8

About N-[5-chloro-2-[4-[5-chloro-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]phenyl]formamide

N-[5-chloro-2-[4-[5-chloro-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]phenyl]formamide (PubChem CID 143823420) has the molecular formula C30H27Cl2F2N3O4 and a molecular weight of 602.47 g/mol. Its IUPAC name is N-[5-chloro-2-[4-[5-chloro-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]phenyl]formamide.

Molecular Properties

Compound NameN-[5-chloro-2-[4-[5-chloro-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]phenyl]formamide
PubChem CID143823420
Molecular FormulaC30H27Cl2F2N3O4
Molecular Weight602.47 g/mol
Exact Mass601.13
IUPAC NameN-[5-chloro-2-[4-[5-chloro-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]phenyl]formamide
SMILESO=CNc1cc(Cl)ccc1C1C(c2cc(Cl)ccc2OCC(=O)N2CCCC2)CC(=O)NC1c1cc(F)ccc1F
InChIInChI=1S/C30H27Cl2F2N3O4/c31-17-4-8-26(41-15-28(40)37-9-1-2-10-37)21(11-17)22-14-27(39)36-30(23-13-19(33)5-7-24(23)34)29(22)20-6-3-18(32)12-25(20)35-16-38/h3-8,11-13,16,22,29-30H,1-2,9-10,14-15H2,(H,35,38)(H,36,39)
InChIKeyPTYLDKZZUIMLTQ-UHFFFAOYSA-N
XLogP5.97
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.47
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-chloro-2-[3-(4-chloro-2-formamidophenyl)-2-(5-fluoro-2-methylphenyl)-6-oxopiperidin-4-yl]phenoxy]-2,2-dimethylpropanoic acid
CID 143823461
N-[5-chloro-2-[4-(5-chloro-2-piperidin-4-yloxyphenyl)-2-(5-fluoro-2-methylphenyl)-6-oxopiperidin-3-yl]phenyl]formamide
CID 143823424
2-[4-chloro-2-[3-(4-chloro-2-formamidophenyl)-2-(2-methyl-5-phosphanylphenyl)-6-oxopiperidin-4-yl]phenoxy]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 143823469
1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidine-4-carboxamide
CID 30504708
2-(2-chloro-4-fluorophenoxy)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 39389860
[5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]carbamoylazanium
CID 143249186
2-(2-chloro-4-fluorophenoxy)-1-morpholin-4-ylethanone
CID 17190853
2-[4-fluoro-2-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 107695945
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
2-(2,4-dichlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 2304004
3-fluoro-4-(2-oxo-2-piperidin-1-ylethoxy)benzaldehyde
CID 103850091
2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorobenzoic acid
CID 61379377

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[4-[5-chloro-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]phenyl]formamide?
The IUPAC name of N-[5-chloro-2-[4-[5-chloro-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]phenyl]formamide (CID 143823420) is N-[5-chloro-2-[4-[5-chloro-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]phenyl]formamide.
What is the SMILES notation for N-[5-chloro-2-[4-[5-chloro-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]phenyl]formamide?
The canonical SMILES for N-[5-chloro-2-[4-[5-chloro-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]phenyl]formamide is O=CNc1cc(Cl)ccc1C1C(c2cc(Cl)ccc2OCC(=O)N2CCCC2)CC(=O)NC1c1cc(F)ccc1F.
What is the InChIKey of N-[5-chloro-2-[4-[5-chloro-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]phenyl]formamide?
The InChIKey is PTYLDKZZUIMLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2F2N3O4/c31-17-4-8-26(41-15-28(40)37-9-1-2-10-37)21(11-17)22-14-27(39)36-30(23-13-19(33)5-7-24(23)34)29(22)20-6-3-18(32)12-25(20)35-16-38/h3-8,11-13,16,22,29-30H,1-2,9-10,14-15H2,(H,35,38)(H,36,39).
What are the key properties of N-[5-chloro-2-[4-[5-chloro-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]phenyl]formamide?
N-[5-chloro-2-[4-[5-chloro-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]phenyl]formamide has a molecular weight of 602.47 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[4-[5-chloro-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]phenyl]formamide is sourced from PubChem (CID 143823420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).