N-[1-[(1R,5S)-3-(2-amino-5-fluoroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]-4-chlorobenzamide;4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide

C44H48Cl2F2N6O4 — CID 157314028

IUPACN-[1-[(1R,5S)-3-(2-amino-5-fluoroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]-4-chlorobenzamide;4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
SMILESCCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(Nc3cc(F)ccc3N)C[C@@H]12.CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(Nc3cc(F)ccc3[N+](=O)[O-])C[C@@H]12
InChIInChI=1S/C22H23ClFN3O3.C22H25ClFN3O/c1-2-18(26-22(28)12-3-5-13(23)6-4-12)21-16-10-15(11-17(16)21)25-19-9-14(24)7-8-20(19)27(29)30;1-2-19(27-22(28)12-3-5-13(23)6-4-12)21-16-10-15(11-17(16)21)26-20-9-14(24)7-8-18(20)25/h3-9,15-18,21,25H,2,10-11H2,1H3,(H,26,28);3-9,15-17,19,21,26H,2,10-11,25H2,1H3,(H,27,28)/t15?,16-,17+,18?,21?;15?,16-,17+,19?,21?
InChIKeyBDJKLXMHZTYEDQ-GZRLSCEQSA-N
MW833.81 g/mol
LogP9.74
Rot. Bonds13

About N-[1-[(1R,5S)-3-(2-amino-5-fluoroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]-4-chlorobenzamide;4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide

N-[1-[(1R,5S)-3-(2-amino-5-fluoroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]-4-chlorobenzamide;4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide (PubChem CID 157314028) has the molecular formula C44H48Cl2F2N6O4 and a molecular weight of 833.81 g/mol. Its IUPAC name is N-[1-[(1R,5S)-3-(2-amino-5-fluoroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]-4-chlorobenzamide;4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide.

Molecular Properties

Compound NameN-[1-[(1R,5S)-3-(2-amino-5-fluoroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]-4-chlorobenzamide;4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
PubChem CID157314028
Molecular FormulaC44H48Cl2F2N6O4
Molecular Weight833.81 g/mol
Exact Mass832.31
IUPAC NameN-[1-[(1R,5S)-3-(2-amino-5-fluoroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]-4-chlorobenzamide;4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
SMILESCCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(Nc3cc(F)ccc3N)C[C@@H]12.CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(Nc3cc(F)ccc3[N+](=O)[O-])C[C@@H]12
InChIInChI=1S/C22H23ClFN3O3.C22H25ClFN3O/c1-2-18(26-22(28)12-3-5-13(23)6-4-12)21-16-10-15(11-17(16)21)25-19-9-14(24)7-8-20(19)27(29)30;1-2-19(27-22(28)12-3-5-13(23)6-4-12)21-16-10-15(11-17(16)21)26-20-9-14(24)7-8-18(20)25/h3-9,15-18,21,25H,2,10-11H2,1H3,(H,26,28);3-9,15-17,19,21,26H,2,10-11,25H2,1H3,(H,27,28)/t15?,16-,17+,18?,21?;15?,16-,17+,19?,21?
InChIKeyBDJKLXMHZTYEDQ-GZRLSCEQSA-N
XLogP9.74
TPSA151.42 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.81
LogP ≤ 59.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[1-[(1R,5S)-3-(2-amino-5-fluoroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]-4-chlorobenzamide;4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide with MolForge

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Related Compounds

4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 149471257
4-chloro-N-[1-[(1S,5R)-3-[(5-fluoro-3-nitro-2-pyridinyl)amino]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 153288968
[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl] N-(4-nitrophenyl)carbamate
CID 153289096
4-chloro-N-[1-[3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 153288919
4-chloro-N-[1-[3-[(2-cyclopropyl-2-oxoethyl)amino]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 153288851
4-chloro-N-[(1R)-1-[(1R,5S)-3-(6-fluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide;4-chloro-N-[(1S)-1-[(1R,5S)-3-(6-fluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide;4-chloro-N-[1-[(1R,5S)-3-(6-fluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide;methyl thiohypofluorite
CID 160914231
2-[[(1S,5R)-6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]amino]-2-phenylacetic acid;4-chloro-N-[1-[(1R,5S)-3-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 159436078
4-chloro-N-[1-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)propyl]benzamide
CID 162478471
5-(5-fluoro-2-nitroanilino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 18549079
N-(5-fluoro-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 62375924
N-(3-ethylsulfanylcyclopentyl)-5-fluoro-2-nitroaniline
CID 107302339
N-cyclopentyl-5-fluoro-2-nitroaniline
CID 62376758

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1R,5S)-3-(2-amino-5-fluoroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]-4-chlorobenzamide;4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide?
The IUPAC name of N-[1-[(1R,5S)-3-(2-amino-5-fluoroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]-4-chlorobenzamide;4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide (CID 157314028) is N-[1-[(1R,5S)-3-(2-amino-5-fluoroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]-4-chlorobenzamide;4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide.
What is the SMILES notation for N-[1-[(1R,5S)-3-(2-amino-5-fluoroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]-4-chlorobenzamide;4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide?
The canonical SMILES for N-[1-[(1R,5S)-3-(2-amino-5-fluoroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]-4-chlorobenzamide;4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide is CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(Nc3cc(F)ccc3N)C[C@@H]12.CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(Nc3cc(F)ccc3[N+](=O)[O-])C[C@@H]12.
What is the InChIKey of N-[1-[(1R,5S)-3-(2-amino-5-fluoroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]-4-chlorobenzamide;4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide?
The InChIKey is BDJKLXMHZTYEDQ-GZRLSCEQSA-N. The full InChI is InChI=1S/C22H23ClFN3O3.C22H25ClFN3O/c1-2-18(26-22(28)12-3-5-13(23)6-4-12)21-16-10-15(11-17(16)21)25-19-9-14(24)7-8-20(19)27(29)30;1-2-19(27-22(28)12-3-5-13(23)6-4-12)21-16-10-15(11-17(16)21)26-20-9-14(24)7-8-18(20)25/h3-9,15-18,21,25H,2,10-11H2,1H3,(H,26,28);3-9,15-17,19,21,26H,2,10-11,25H2,1H3,(H,27,28)/t15?,16-,17+,18?,21?;15?,16-,17+,19?,21?.
What are the key properties of N-[1-[(1R,5S)-3-(2-amino-5-fluoroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]-4-chlorobenzamide;4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide?
N-[1-[(1R,5S)-3-(2-amino-5-fluoroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]-4-chlorobenzamide;4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide has a molecular weight of 833.81 g/mol, XLogP of 9.74, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1R,5S)-3-(2-amino-5-fluoroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]-4-chlorobenzamide;4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide is sourced from PubChem (CID 157314028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).