trans-(1S,2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)ethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide

C17H15Cl3N2O — CID 99791149

IUPACtrans-(1S,2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)ethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
SMILESC[C@@H](NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cn1
InChIInChI=1S/C17H15Cl3N2O/c1-9(16-5-3-11(19)8-21-16)22-17(23)14-7-13(14)12-4-2-10(18)6-15(12)20/h2-6,8-9,13-14H,7H2,1H3,(H,22,23)/t9-,13-,14+/m1/s1
InChIKeyMCBVHTFBORVNTA-FZQKWOKYSA-N
MW369.68 g/mol
LogP5.02
Rot. Bonds4

About trans-(1S,2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)ethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)ethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 99791149) has the molecular formula C17H15Cl3N2O and a molecular weight of 369.68 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)ethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)ethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
PubChem CID99791149
Molecular FormulaC17H15Cl3N2O
Molecular Weight369.68 g/mol
Exact Mass368.02
IUPAC Nametrans-(1S,2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)ethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
SMILESC[C@@H](NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cn1
InChIInChI=1S/C17H15Cl3N2O/c1-9(16-5-3-11(19)8-21-16)22-17(23)14-7-13(14)12-4-2-10(18)6-15(12)20/h2-6,8-9,13-14H,7H2,1H3,(H,22,23)/t9-,13-,14+/m1/s1
InChIKeyMCBVHTFBORVNTA-FZQKWOKYSA-N
XLogP5.02
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.68
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)ethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)ethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide (CID 99791149) is trans-(1S,2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)ethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)ethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)ethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide is C[C@@H](NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cn1.
What is the InChIKey of trans-(1S,2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)ethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide?
The InChIKey is MCBVHTFBORVNTA-FZQKWOKYSA-N. The full InChI is InChI=1S/C17H15Cl3N2O/c1-9(16-5-3-11(19)8-21-16)22-17(23)14-7-13(14)12-4-2-10(18)6-15(12)20/h2-6,8-9,13-14H,7H2,1H3,(H,22,23)/t9-,13-,14+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)ethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)ethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 369.68 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)ethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 99791149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).