N-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-fluorophenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide

C29H29ClF3N3O2 — CID 126720320

IUPACN-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-fluorophenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
SMILESCCn1c(C(C)(C)Oc2ccc(NC(=O)Cc3ccc(C(F)(F)CC)cc3)cc2F)nc2cc(Cl)ccc21
InChIInChI=1S/C29H29ClF3N3O2/c1-5-29(32,33)19-9-7-18(8-10-19)15-26(37)34-21-12-14-25(22(31)17-21)38-28(3,4)27-35-23-16-20(30)11-13-24(23)36(27)6-2/h7-14,16-17H,5-6,15H2,1-4H3,(H,34,37)
InChIKeyVGVGERLDDFJNBO-UHFFFAOYSA-N
MW544.02 g/mol
LogP7.85
Rot. Bonds9

About N-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-fluorophenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide

N-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-fluorophenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide (PubChem CID 126720320) has the molecular formula C29H29ClF3N3O2 and a molecular weight of 544.02 g/mol. Its IUPAC name is N-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-fluorophenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-fluorophenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
PubChem CID126720320
Molecular FormulaC29H29ClF3N3O2
Molecular Weight544.02 g/mol
Exact Mass543.19
IUPAC NameN-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-fluorophenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
SMILESCCn1c(C(C)(C)Oc2ccc(NC(=O)Cc3ccc(C(F)(F)CC)cc3)cc2F)nc2cc(Cl)ccc21
InChIInChI=1S/C29H29ClF3N3O2/c1-5-29(32,33)19-9-7-18(8-10-19)15-26(37)34-21-12-14-25(22(31)17-21)38-28(3,4)27-35-23-16-20(30)11-13-24(23)36(27)6-2/h7-14,16-17H,5-6,15H2,1-4H3,(H,34,37)
InChIKeyVGVGERLDDFJNBO-UHFFFAOYSA-N
XLogP7.85
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.02
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118456312
N-[2-[2-(4-chloro-3-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-sulfanylphenyl)acetamide
CID 163809253
N-[2-[(2,4-difluorophenoxy)-difluoromethyl]-1-ethylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118456353
3-[4-[2-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-phosphanylanilino]-2-cyclopropylideneethyl]phenyl]-3-fluorobutan-2-ol
CID 145279880
N-[2-[2-(2,4-difluorophenoxy)propan-2-yl]-1-propylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118455986
N-[1-[2-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
CID 134308292
N-[4-[2-(2,4-dichlorophenyl)propan-2-yloxy]-3-fluorophenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 145196889
N-[4-[2-(3-chloro-6-methoxy-2-pyridinyl)propan-2-yloxy]-3-fluorophenyl]-2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetamide
CID 126720334
2-[2-(2,4-dichlorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-amine
CID 118456125
N-[2-[2-(3,4-difluorophenoxy)propan-2-yl]-1-methylbenzimidazol-5-yl]-2-(4-methoxyphenyl)acetamide
CID 118461721
N-(3-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 110776473
2-(4-aminophenyl)-N-(4-ethoxy-3-fluorophenyl)acetamide
CID 115738458

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-fluorophenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide?
The IUPAC name of N-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-fluorophenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide (CID 126720320) is N-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-fluorophenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide.
What is the SMILES notation for N-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-fluorophenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide?
The canonical SMILES for N-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-fluorophenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide is CCn1c(C(C)(C)Oc2ccc(NC(=O)Cc3ccc(C(F)(F)CC)cc3)cc2F)nc2cc(Cl)ccc21.
What is the InChIKey of N-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-fluorophenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide?
The InChIKey is VGVGERLDDFJNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3N3O2/c1-5-29(32,33)19-9-7-18(8-10-19)15-26(37)34-21-12-14-25(22(31)17-21)38-28(3,4)27-35-23-16-20(30)11-13-24(23)36(27)6-2/h7-14,16-17H,5-6,15H2,1-4H3,(H,34,37).
What are the key properties of N-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-fluorophenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide?
N-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-fluorophenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide has a molecular weight of 544.02 g/mol, XLogP of 7.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-fluorophenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide is sourced from PubChem (CID 126720320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).