methyl 1-[4-[acetyl-[1-[2-(4-chlorophenyl)benzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenoxy]cyclopropane-1-carboxylate

C32H31ClFN3O4 — CID 90731357

IUPACmethyl 1-[4-[acetyl-[1-[2-(4-chlorophenyl)benzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenoxy]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(Oc2ccc(N(C(C)=O)C3(n4c(-c5ccc(Cl)cc5)nc5ccccc54)CCCCC3)c(F)c2)CC1
InChIInChI=1S/C32H31ClFN3O4/c1-21(38)36(27-15-14-24(20-25(27)34)41-31(18-19-31)30(39)40-2)32(16-6-3-7-17-32)37-28-9-5-4-8-26(28)35-29(37)22-10-12-23(33)13-11-22/h4-5,8-15,20H,3,6-7,16-19H2,1-2H3
InChIKeyHAFWZNLPNYCUCL-UHFFFAOYSA-N
MW576.07 g/mol
LogP7.25
Rot. Bonds7

About methyl 1-[4-[acetyl-[1-[2-(4-chlorophenyl)benzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenoxy]cyclopropane-1-carboxylate

methyl 1-[4-[acetyl-[1-[2-(4-chlorophenyl)benzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenoxy]cyclopropane-1-carboxylate (PubChem CID 90731357) has the molecular formula C32H31ClFN3O4 and a molecular weight of 576.07 g/mol. Its IUPAC name is methyl 1-[4-[acetyl-[1-[2-(4-chlorophenyl)benzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenoxy]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[acetyl-[1-[2-(4-chlorophenyl)benzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenoxy]cyclopropane-1-carboxylate
PubChem CID90731357
Molecular FormulaC32H31ClFN3O4
Molecular Weight576.07 g/mol
Exact Mass575.20
IUPAC Namemethyl 1-[4-[acetyl-[1-[2-(4-chlorophenyl)benzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenoxy]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(Oc2ccc(N(C(C)=O)C3(n4c(-c5ccc(Cl)cc5)nc5ccccc54)CCCCC3)c(F)c2)CC1
InChIInChI=1S/C32H31ClFN3O4/c1-21(38)36(27-15-14-24(20-25(27)34)41-31(18-19-31)30(39)40-2)32(16-6-3-7-17-32)37-28-9-5-4-8-26(28)35-29(37)22-10-12-23(33)13-11-22/h4-5,8-15,20H,3,6-7,16-19H2,1-2H3
InChIKeyHAFWZNLPNYCUCL-UHFFFAOYSA-N
XLogP7.25
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.07
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[4-[acetyl-[1-[2-(4-chlorophenyl)benzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenoxy]cyclopropane-1-carboxylate with MolForge

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Related Compounds

3-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenyl]propanoic acid
CID 90691009
ethyl 4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]benzoate
CID 91152320
ethyl 2-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]phenyl]acetate
CID 90870223
3-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]phenyl]propanoic acid
CID 91057660
(1-carbamoylcyclohexyl) (2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-4-methylpentanoate
CID 175290066
methyl 4-[2-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethylsulfanyl]benzoate
CID 91144923
methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate
CID 135987209
2-(4-chlorophenyl)-1-methylbenzimidazole
CID 974595
methyl 1-[2-(4-chlorophenyl)-6-methylsulfanylpyrimidin-4-yl]oxycyclopropane-1-carboxylate
CID 143876453
1-(4-chlorophenyl)-2-(4-methoxyphenyl)benzimidazole
CID 19353947
2-[2-(5-chloro-2-fluorophenyl)benzimidazol-1-yl]-3-[2-(4-chlorophenyl)benzimidazol-1-yl]-N,N',2-tricyclohexyl-3-(2-fluoro-5-methoxyphenyl)butanediamide
CID 91481753
methyl 1-[2-chloro-6-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate
CID 58134367

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[acetyl-[1-[2-(4-chlorophenyl)benzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenoxy]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[acetyl-[1-[2-(4-chlorophenyl)benzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenoxy]cyclopropane-1-carboxylate (CID 90731357) is methyl 1-[4-[acetyl-[1-[2-(4-chlorophenyl)benzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenoxy]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[acetyl-[1-[2-(4-chlorophenyl)benzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenoxy]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[acetyl-[1-[2-(4-chlorophenyl)benzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenoxy]cyclopropane-1-carboxylate is COC(=O)C1(Oc2ccc(N(C(C)=O)C3(n4c(-c5ccc(Cl)cc5)nc5ccccc54)CCCCC3)c(F)c2)CC1.
What is the InChIKey of methyl 1-[4-[acetyl-[1-[2-(4-chlorophenyl)benzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenoxy]cyclopropane-1-carboxylate?
The InChIKey is HAFWZNLPNYCUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClFN3O4/c1-21(38)36(27-15-14-24(20-25(27)34)41-31(18-19-31)30(39)40-2)32(16-6-3-7-17-32)37-28-9-5-4-8-26(28)35-29(37)22-10-12-23(33)13-11-22/h4-5,8-15,20H,3,6-7,16-19H2,1-2H3.
What are the key properties of methyl 1-[4-[acetyl-[1-[2-(4-chlorophenyl)benzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenoxy]cyclopropane-1-carboxylate?
methyl 1-[4-[acetyl-[1-[2-(4-chlorophenyl)benzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenoxy]cyclopropane-1-carboxylate has a molecular weight of 576.07 g/mol, XLogP of 7.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[acetyl-[1-[2-(4-chlorophenyl)benzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenoxy]cyclopropane-1-carboxylate is sourced from PubChem (CID 90731357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).