N-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(1-cyanocyclopropyl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide

C30H24BrClF2N2O4 — CID 58483349

IUPACN-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(1-cyanocyclopropyl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide
SMILESN#CC1(C(=O)CCc2ccc(Cl)c(C(=O)Cc3ccc(OCC(F)F)c(C(=O)Nc4ccc(Br)cc4)c3)c2)CC1
InChIInChI=1S/C30H24BrClF2N2O4/c31-20-4-6-21(7-5-20)36-29(39)23-14-19(2-9-26(23)40-16-28(33)34)15-25(37)22-13-18(1-8-24(22)32)3-10-27(38)30(17-35)11-12-30/h1-2,4-9,13-14,28H,3,10-12,15-16H2,(H,36,39)
InChIKeyCHGOIRBLBOSUAQ-UHFFFAOYSA-N
MW629.89 g/mol
LogP7.23
Rot. Bonds12

About N-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(1-cyanocyclopropyl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide

N-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(1-cyanocyclopropyl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide (PubChem CID 58483349) has the molecular formula C30H24BrClF2N2O4 and a molecular weight of 629.89 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(1-cyanocyclopropyl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(1-cyanocyclopropyl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide
PubChem CID58483349
Molecular FormulaC30H24BrClF2N2O4
Molecular Weight629.89 g/mol
Exact Mass628.06
IUPAC NameN-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(1-cyanocyclopropyl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide
SMILESN#CC1(C(=O)CCc2ccc(Cl)c(C(=O)Cc3ccc(OCC(F)F)c(C(=O)Nc4ccc(Br)cc4)c3)c2)CC1
InChIInChI=1S/C30H24BrClF2N2O4/c31-20-4-6-21(7-5-20)36-29(39)23-14-19(2-9-26(23)40-16-28(33)34)15-25(37)22-13-18(1-8-24(22)32)3-10-27(38)30(17-35)11-12-30/h1-2,4-9,13-14,28H,3,10-12,15-16H2,(H,36,39)
InChIKeyCHGOIRBLBOSUAQ-UHFFFAOYSA-N
XLogP7.23
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.89
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(2-methyloxolan-2-yl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide
CID 58483259
N-(4-bromophenyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4-hydroxy-4-methyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide
CID 58483435
5-[2-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-oxoethyl]-N-(3,4-dichlorophenyl)-2-(2,2-difluoroethoxy)benzamide
CID 58483269
N-(4-bromophenyl)-5-[2-[2-chloro-3-(4,4-dimethyl-3-oxopentyl)-6-fluorophenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide
CID 58483352
N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2-methyloxolane-2-carboxamide
CID 52919349
N-(3-chloro-4-pyridinyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide
CID 58483388
5-[2-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)-N-(2,2,3,3,3-pentafluoropropyl)benzamide
CID 58483264
N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
CID 52918855
CID 88958699
CID 88958699
CID 88958750
CID 88958750
N-[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]-2-chloro-6-fluoro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide
CID 52919966
2-chloro-N-[4-(2,2-difluoroethoxy)-3-[(4-methylphenyl)carbamoyl]phenyl]-5-[[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]methyl]benzamide
CID 88958667

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(1-cyanocyclopropyl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide?
The IUPAC name of N-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(1-cyanocyclopropyl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide (CID 58483349) is N-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(1-cyanocyclopropyl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide.
What is the SMILES notation for N-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(1-cyanocyclopropyl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide?
The canonical SMILES for N-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(1-cyanocyclopropyl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide is N#CC1(C(=O)CCc2ccc(Cl)c(C(=O)Cc3ccc(OCC(F)F)c(C(=O)Nc4ccc(Br)cc4)c3)c2)CC1.
What is the InChIKey of N-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(1-cyanocyclopropyl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide?
The InChIKey is CHGOIRBLBOSUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24BrClF2N2O4/c31-20-4-6-21(7-5-20)36-29(39)23-14-19(2-9-26(23)40-16-28(33)34)15-25(37)22-13-18(1-8-24(22)32)3-10-27(38)30(17-35)11-12-30/h1-2,4-9,13-14,28H,3,10-12,15-16H2,(H,36,39).
What are the key properties of N-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(1-cyanocyclopropyl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide?
N-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(1-cyanocyclopropyl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide has a molecular weight of 629.89 g/mol, XLogP of 7.23, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(1-cyanocyclopropyl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide is sourced from PubChem (CID 58483349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).