trans-(1R,2R)-2-(2,3-dichlorophenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide

C20H18Cl2FN3O — CID 99806798

IUPACtrans-(1R,2R)-2-(2,3-dichlorophenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide
SMILESCn1c(CCNC(=O)[C@@H]2C[C@H]2c2cccc(Cl)c2Cl)nc2c(F)cccc21
InChIInChI=1S/C20H18Cl2FN3O/c1-26-16-7-3-6-15(23)19(16)25-17(26)8-9-24-20(27)13-10-12(13)11-4-2-5-14(21)18(11)22/h2-7,12-13H,8-10H2,1H3,(H,24,27)/t12-,13+/m0/s1
InChIKeyDEDHUBKNIAHFTJ-QWHCGFSZSA-N
MW406.29 g/mol
LogP4.48
Rot. Bonds5

About trans-(1R,2R)-2-(2,3-dichlorophenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-(2,3-dichlorophenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide (PubChem CID 99806798) has the molecular formula C20H18Cl2FN3O and a molecular weight of 406.29 g/mol. Its IUPAC name is trans-(1R,2R)-2-(2,3-dichlorophenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(2,3-dichlorophenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide
PubChem CID99806798
Molecular FormulaC20H18Cl2FN3O
Molecular Weight406.29 g/mol
Exact Mass405.08
IUPAC Nametrans-(1R,2R)-2-(2,3-dichlorophenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide
SMILESCn1c(CCNC(=O)[C@@H]2C[C@H]2c2cccc(Cl)c2Cl)nc2c(F)cccc21
InChIInChI=1S/C20H18Cl2FN3O/c1-26-16-7-3-6-15(23)19(16)25-17(26)8-9-24-20(27)13-10-12(13)11-4-2-5-14(21)18(11)22/h2-7,12-13H,8-10H2,1H3,(H,24,27)/t12-,13+/m0/s1
InChIKeyDEDHUBKNIAHFTJ-QWHCGFSZSA-N
XLogP4.48
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.29
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(2,3-dichlorophenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(2,3-dichlorophenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide (CID 99806798) is trans-(1R,2R)-2-(2,3-dichlorophenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(2,3-dichlorophenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(2,3-dichlorophenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide is Cn1c(CCNC(=O)[C@@H]2C[C@H]2c2cccc(Cl)c2Cl)nc2c(F)cccc21.
What is the InChIKey of trans-(1R,2R)-2-(2,3-dichlorophenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide?
The InChIKey is DEDHUBKNIAHFTJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H18Cl2FN3O/c1-26-16-7-3-6-15(23)19(16)25-17(26)8-9-24-20(27)13-10-12(13)11-4-2-5-14(21)18(11)22/h2-7,12-13H,8-10H2,1H3,(H,24,27)/t12-,13+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(2,3-dichlorophenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-(2,3-dichlorophenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide has a molecular weight of 406.29 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(2,3-dichlorophenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 99806798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).