N-[2-[2-(2,4-difluorophenoxy)propan-2-yl]-1-propylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide

C29H31F2N3O4S — CID 118455986

IUPACN-[2-[2-(2,4-difluorophenoxy)propan-2-yl]-1-propylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCCn1c(C(C)(C)Oc2ccc(F)cc2F)nc2cc(NC(=O)Cc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIInChI=1S/C29H31F2N3O4S/c1-5-15-34-25-13-10-21(32-27(35)16-19-7-11-22(12-8-19)39(36,37)6-2)18-24(25)33-28(34)29(3,4)38-26-14-9-20(30)17-23(26)31/h7-14,17-18H,5-6,15-16H2,1-4H3,(H,32,35)
InChIKeyFCCWHJMKAPICCY-UHFFFAOYSA-N
MW555.65 g/mol
LogP6.01
Rot. Bonds10

About N-[2-[2-(2,4-difluorophenoxy)propan-2-yl]-1-propylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide

N-[2-[2-(2,4-difluorophenoxy)propan-2-yl]-1-propylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 118455986) has the molecular formula C29H31F2N3O4S and a molecular weight of 555.65 g/mol. Its IUPAC name is N-[2-[2-(2,4-difluorophenoxy)propan-2-yl]-1-propylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[2-(2,4-difluorophenoxy)propan-2-yl]-1-propylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID118455986
Molecular FormulaC29H31F2N3O4S
Molecular Weight555.65 g/mol
Exact Mass555.20
IUPAC NameN-[2-[2-(2,4-difluorophenoxy)propan-2-yl]-1-propylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCCn1c(C(C)(C)Oc2ccc(F)cc2F)nc2cc(NC(=O)Cc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIInChI=1S/C29H31F2N3O4S/c1-5-15-34-25-13-10-21(32-27(35)16-19-7-11-22(12-8-19)39(36,37)6-2)18-24(25)33-28(34)29(3,4)38-26-14-9-20(30)17-23(26)31/h7-14,17-18H,5-6,15-16H2,1-4H3,(H,32,35)
InChIKeyFCCWHJMKAPICCY-UHFFFAOYSA-N
XLogP6.01
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(2,4-difluorophenoxy)-difluoromethyl]-1-ethylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118456353
N-[2-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118456312
N-[4-[2-(2,4-difluorophenyl)propan-2-yloxy]-3-fluorophenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118456129
N-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-fluorophenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
CID 126720320
N-[3,5-difluoro-4-[4-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71506775
N-[2-[2-(4-chloro-3-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-sulfanylphenyl)acetamide
CID 163809253
2-(4-ethylsulfonylphenyl)-N-[4-(6-methyl-1-propylbenzimidazol-2-yl)phenyl]acetamide
CID 162433901
N-[2-[2-(3,4-difluorophenoxy)propan-2-yl]-1-methylbenzimidazol-5-yl]-2-(4-methoxyphenyl)acetamide
CID 118461721
N-(2,4-difluorophenyl)-2-(4-ethylsulfonylphenyl)acetamide
CID 41145925
2-(4-ethylsulfonylphenyl)-N-[4-[1-[2-(4-fluorophenyl)ethyl]-6-methylbenzimidazol-2-yl]phenyl]acetamide
CID 162433856
N-[4-[2-(2-chloro-4-fluorophenyl)propan-2-yloxy]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118456138
2-[(4-fluorophenyl)methyl-methylamino]-N-(2-methyl-1-propylbenzimidazol-5-yl)acetamide
CID 131952394

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2,4-difluorophenoxy)propan-2-yl]-1-propylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[2-[2-(2,4-difluorophenoxy)propan-2-yl]-1-propylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide (CID 118455986) is N-[2-[2-(2,4-difluorophenoxy)propan-2-yl]-1-propylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[2-[2-(2,4-difluorophenoxy)propan-2-yl]-1-propylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[2-[2-(2,4-difluorophenoxy)propan-2-yl]-1-propylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide is CCCn1c(C(C)(C)Oc2ccc(F)cc2F)nc2cc(NC(=O)Cc3ccc(S(=O)(=O)CC)cc3)ccc21.
What is the InChIKey of N-[2-[2-(2,4-difluorophenoxy)propan-2-yl]-1-propylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is FCCWHJMKAPICCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N3O4S/c1-5-15-34-25-13-10-21(32-27(35)16-19-7-11-22(12-8-19)39(36,37)6-2)18-24(25)33-28(34)29(3,4)38-26-14-9-20(30)17-23(26)31/h7-14,17-18H,5-6,15-16H2,1-4H3,(H,32,35).
What are the key properties of N-[2-[2-(2,4-difluorophenoxy)propan-2-yl]-1-propylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[2-[2-(2,4-difluorophenoxy)propan-2-yl]-1-propylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 555.65 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2,4-difluorophenoxy)propan-2-yl]-1-propylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 118455986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).