trans-(1R,2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide

C20H18Cl3NO4 — CID 166366119

IUPACtrans-(1R,2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
SMILESO=C(NCC(O)c1cc(Cl)c2c(c1)OCCO2)[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl3NO4/c21-11-1-2-12(15(22)7-11)13-8-14(13)20(26)24-9-17(25)10-5-16(23)19-18(6-10)27-3-4-28-19/h1-2,5-7,13-14,17,25H,3-4,8-9H2,(H,24,26)/t13-,14+,17?/m0/s1
InChIKeyMTTNHHIQHCCVOO-RFOFMGPBSA-N
MW442.73 g/mol
LogP4.37
Rot. Bonds5

About trans-(1R,2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 166366119) has the molecular formula C20H18Cl3NO4 and a molecular weight of 442.73 g/mol. Its IUPAC name is trans-(1R,2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
PubChem CID166366119
Molecular FormulaC20H18Cl3NO4
Molecular Weight442.73 g/mol
Exact Mass441.03
IUPAC Nametrans-(1R,2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
SMILESO=C(NCC(O)c1cc(Cl)c2c(c1)OCCO2)[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl3NO4/c21-11-1-2-12(15(22)7-11)13-8-14(13)20(26)24-9-17(25)10-5-16(23)19-18(6-10)27-3-4-28-19/h1-2,5-7,13-14,17,25H,3-4,8-9H2,(H,24,26)/t13-,14+,17?/m0/s1
InChIKeyMTTNHHIQHCCVOO-RFOFMGPBSA-N
XLogP4.37
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.73
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,3R)-3-amino-N-[(2R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]cyclohexane-1-carboxamide
CID 125134984
trans-(1R,3R)-3-amino-N-[(2S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]cyclohexane-1-carboxamide
CID 124698972
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]morpholine-3-carboxamide
CID 119798531
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 166212166
4-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]butanamide;hydrochloride
CID 119332137
5-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-methylbenzamide;hydrochloride
CID 120635163
1-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119332133
2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-3-methoxypropanamide;hydrochloride
CID 120990557
2-(2,4-dichlorophenyl)-N-[3-(methylamino)propyl]cyclopropane-1-carboxamide;hydrochloride
CID 119429856
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 110885515
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 65150991
cis-(1S,2R)-2-(2-chlorophenyl)-N-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 129424865

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide (CID 166366119) is trans-(1R,2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide is O=C(NCC(O)c1cc(Cl)c2c(c1)OCCO2)[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of trans-(1R,2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide?
The InChIKey is MTTNHHIQHCCVOO-RFOFMGPBSA-N. The full InChI is InChI=1S/C20H18Cl3NO4/c21-11-1-2-12(15(22)7-11)13-8-14(13)20(26)24-9-17(25)10-5-16(23)19-18(6-10)27-3-4-28-19/h1-2,5-7,13-14,17,25H,3-4,8-9H2,(H,24,26)/t13-,14+,17?/m0/s1.
What are the key properties of trans-(1R,2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 442.73 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 166366119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).