N-(4-bromophenyl)-2-[2-chloro-4-fluoro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

C29H23BrClF6N5O3 — CID 46908833

IUPACN-(4-bromophenyl)-2-[2-chloro-4-fluoro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2cc(CNC(=O)C3(C(F)(F)F)CC3)c(F)cc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21
InChIInChI=1S/C29H23BrClF6N5O3/c1-42-22-11-23(45-13-24(33)34)17(25(43)39-16-4-2-15(30)3-5-16)9-21(22)41-27(42)40-20-8-14(19(32)10-18(20)31)12-38-26(44)28(6-7-28)29(35,36)37/h2-5,8-11,24H,6-7,12-13H2,1H3,(H,38,44)(H,39,43)(H,40,41)
InChIKeyMSLTVINYJWQEPC-UHFFFAOYSA-N
MW718.88 g/mol
LogP7.73
Rot. Bonds10

About N-(4-bromophenyl)-2-[2-chloro-4-fluoro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

N-(4-bromophenyl)-2-[2-chloro-4-fluoro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (PubChem CID 46908833) has the molecular formula C29H23BrClF6N5O3 and a molecular weight of 718.88 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[2-chloro-4-fluoro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[2-chloro-4-fluoro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
PubChem CID46908833
Molecular FormulaC29H23BrClF6N5O3
Molecular Weight718.88 g/mol
Exact Mass717.06
IUPAC NameN-(4-bromophenyl)-2-[2-chloro-4-fluoro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2cc(CNC(=O)C3(C(F)(F)F)CC3)c(F)cc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21
InChIInChI=1S/C29H23BrClF6N5O3/c1-42-22-11-23(45-13-24(33)34)17(25(43)39-16-4-2-15(30)3-5-16)9-21(22)41-27(42)40-20-8-14(19(32)10-18(20)31)12-38-26(44)28(6-7-28)29(35,36)37/h2-5,8-11,24H,6-7,12-13H2,1H3,(H,38,44)(H,39,43)(H,40,41)
InChIKeyMSLTVINYJWQEPC-UHFFFAOYSA-N
XLogP7.73
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.88
LogP ≤ 57.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

CID 56649447
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CID 46908736
CID 46908736
CID 56837793
CID 56837793
CID 56971116
CID 56971116
CID 67503330
CID 67503330
CID 67503476
CID 67503476
CID 67503518
CID 67503518
CID 71766365
CID 71766365
CID 71766653
CID 71766653
CID 89863688
CID 89863688

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[2-chloro-4-fluoro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(4-bromophenyl)-2-[2-chloro-4-fluoro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (CID 46908833) is N-(4-bromophenyl)-2-[2-chloro-4-fluoro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[2-chloro-4-fluoro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-2-[2-chloro-4-fluoro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2cc(CNC(=O)C3(C(F)(F)F)CC3)c(F)cc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21.
What is the InChIKey of N-(4-bromophenyl)-2-[2-chloro-4-fluoro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The InChIKey is MSLTVINYJWQEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrClF6N5O3/c1-42-22-11-23(45-13-24(33)34)17(25(43)39-16-4-2-15(30)3-5-16)9-21(22)41-27(42)40-20-8-14(19(32)10-18(20)31)12-38-26(44)28(6-7-28)29(35,36)37/h2-5,8-11,24H,6-7,12-13H2,1H3,(H,38,44)(H,39,43)(H,40,41).
What are the key properties of N-(4-bromophenyl)-2-[2-chloro-4-fluoro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
N-(4-bromophenyl)-2-[2-chloro-4-fluoro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 718.88 g/mol, XLogP of 7.73, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[2-chloro-4-fluoro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 46908833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).