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

C31H31Cl2F3N3O4P — CID 143823469

IUPAC2-[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
SMILESCc1ccc(P)cc1C1NC(=O)CC(c2cc(Cl)ccc2OC(C)(C)C(=O)NCC(F)(F)F)C1c1ccc(Cl)cc1NC=O
InChIInChI=1S/C31H31Cl2F3N3O4P/c1-16-4-7-19(44)12-21(16)28-27(20-8-5-18(33)11-24(20)38-15-40)23(13-26(41)39-28)22-10-17(32)6-9-25(22)43-30(2,3)29(42)37-14-31(34,35)36/h4-12,15,23,27-28H,13-14,44H2,1-3H3,(H,37,42)(H,38,40)(H,39,41)
InChIKeyAIPKAGUUVWJBEX-UHFFFAOYSA-N
MW668.48 g/mol
LogP6.34
Rot. Bonds9

About 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

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 (PubChem CID 143823469) has the molecular formula C31H31Cl2F3N3O4P and a molecular weight of 668.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID143823469
Molecular FormulaC31H31Cl2F3N3O4P
Molecular Weight668.48 g/mol
Exact Mass667.14
IUPAC Name2-[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
SMILESCc1ccc(P)cc1C1NC(=O)CC(c2cc(Cl)ccc2OC(C)(C)C(=O)NCC(F)(F)F)C1c1ccc(Cl)cc1NC=O
InChIInChI=1S/C31H31Cl2F3N3O4P/c1-16-4-7-19(44)12-21(16)28-27(20-8-5-18(33)11-24(20)38-15-40)23(13-26(41)39-28)22-10-17(32)6-9-25(22)43-30(2,3)29(42)37-14-31(34,35)36/h4-12,15,23,27-28H,13-14,44H2,1-3H3,(H,37,42)(H,38,40)(H,39,41)
InChIKeyAIPKAGUUVWJBEX-UHFFFAOYSA-N
XLogP6.34
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.48
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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
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
2-[4-chloro-2-[(3S)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-N-(2-formamidoethyl)-2-methylpropanamide
CID 143823448
2-[4-chloro-2-[(3S)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methyl-N-methylsulfonylpropanamide
CID 143823349
2-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid
CID 76568015
ethyl 2-[4-chloro-2-[6-chloro-2'-(5-chloro-2-fluorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoate
CID 76568099
methyl 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethylbutanoate
CID 59428095
tert-butyl N-[2-[(2R)-5-chloro-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]carbamate
CID 57261215
2-(4-chloro-2-fluorophenoxy)-2-methyl-N-piperidin-4-ylpropanamide
CID 142458000
2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxo-1-propanoylspiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethyl-N-methylsulfonylbutanamide
CID 46852957
(2R,3S,4R,5R)-3-(5-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide
CID 118680371

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(P)cc1C1NC(=O)CC(c2cc(Cl)ccc2OC(C)(C)C(=O)NCC(F)(F)F)C1c1ccc(Cl)cc1NC=O.
What is the InChIKey of 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?
The InChIKey is AIPKAGUUVWJBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2F3N3O4P/c1-16-4-7-19(44)12-21(16)28-27(20-8-5-18(33)11-24(20)38-15-40)23(13-26(41)39-28)22-10-17(32)6-9-25(22)43-30(2,3)29(42)37-14-31(34,35)36/h4-12,15,23,27-28H,13-14,44H2,1-3H3,(H,37,42)(H,38,40)(H,39,41).
What are the key properties of 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?
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 has a molecular weight of 668.48 g/mol, XLogP of 6.34, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143823469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).