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

C31H29BrClF2NO5 — CID 58483259

IUPACN-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(2-methyloxolan-2-yl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide
SMILESCC1(C(=O)CCc2ccc(Cl)c(C(=O)Cc3ccc(OCC(F)F)c(C(=O)Nc4ccc(Br)cc4)c3)c2)CCCO1
InChIInChI=1S/C31H29BrClF2NO5/c1-31(13-2-14-41-31)28(38)12-5-19-3-10-25(33)23(15-19)26(37)17-20-4-11-27(40-18-29(34)35)24(16-20)30(39)36-22-8-6-21(32)7-9-22/h3-4,6-11,15-16,29H,2,5,12-14,17-18H2,1H3,(H,36,39)
InChIKeyLEFAEOWGEIETTN-UHFFFAOYSA-N
MW648.93 g/mol
LogP7.49
Rot. Bonds12

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

N-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(2-methyloxolan-2-yl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide (PubChem CID 58483259) has the molecular formula C31H29BrClF2NO5 and a molecular weight of 648.93 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(2-methyloxolan-2-yl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(2-methyloxolan-2-yl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide
PubChem CID58483259
Molecular FormulaC31H29BrClF2NO5
Molecular Weight648.93 g/mol
Exact Mass647.09
IUPAC NameN-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(2-methyloxolan-2-yl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide
SMILESCC1(C(=O)CCc2ccc(Cl)c(C(=O)Cc3ccc(OCC(F)F)c(C(=O)Nc4ccc(Br)cc4)c3)c2)CCCO1
InChIInChI=1S/C31H29BrClF2NO5/c1-31(13-2-14-41-31)28(38)12-5-19-3-10-25(33)23(15-19)26(37)17-20-4-11-27(40-18-29(34)35)24(16-20)30(39)36-22-8-6-21(32)7-9-22/h3-4,6-11,15-16,29H,2,5,12-14,17-18H2,1H3,(H,36,39)
InChIKeyLEFAEOWGEIETTN-UHFFFAOYSA-N
XLogP7.49
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.93
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(1-cyanocyclopropyl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide
CID 58483349
N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2-methyloxolane-2-carboxamide
CID 52919349
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-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
N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[3-oxo-3-[2-(trifluoromethyl)oxolan-2-yl]propyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 165093126
2-chloro-N-[4-(2,2-difluoroethoxy)-3-[(4-methylphenyl)carbamoyl]phenyl]-5-[[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]methyl]benzamide
CID 88958667
2-chloro-N-[3-(cyclohexylcarbamoyl)-4-(2,2-difluoroethoxy)phenyl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 88958695
5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)benzoic acid
CID 86658668

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(2-methyloxolan-2-yl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide?
The IUPAC name of 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) is N-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(2-methyloxolan-2-yl)-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-(2-methyloxolan-2-yl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide?
The canonical SMILES for N-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(2-methyloxolan-2-yl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide is CC1(C(=O)CCc2ccc(Cl)c(C(=O)Cc3ccc(OCC(F)F)c(C(=O)Nc4ccc(Br)cc4)c3)c2)CCCO1.
What is the InChIKey of N-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(2-methyloxolan-2-yl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide?
The InChIKey is LEFAEOWGEIETTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrClF2NO5/c1-31(13-2-14-41-31)28(38)12-5-19-3-10-25(33)23(15-19)26(37)17-20-4-11-27(40-18-29(34)35)24(16-20)30(39)36-22-8-6-21(32)7-9-22/h3-4,6-11,15-16,29H,2,5,12-14,17-18H2,1H3,(H,36,39).
What are the key properties of N-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(2-methyloxolan-2-yl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide?
N-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(2-methyloxolan-2-yl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide has a molecular weight of 648.93 g/mol, XLogP of 7.49, 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-(2-methyloxolan-2-yl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide is sourced from PubChem (CID 58483259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).