4-chloro-N-[1-[(1S,5R)-3-[(5-fluoro-3-nitro-2-pyridinyl)amino]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide

C21H22ClFN4O3 — CID 153288968

IUPAC4-chloro-N-[1-[(1S,5R)-3-[(5-fluoro-3-nitro-2-pyridinyl)amino]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
SMILESCCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(Nc3ncc(F)cc3[N+](=O)[O-])C[C@@H]12
InChIInChI=1S/C21H22ClFN4O3/c1-2-17(26-21(28)11-3-5-12(22)6-4-11)19-15-8-14(9-16(15)19)25-20-18(27(29)30)7-13(23)10-24-20/h3-7,10,14-17,19H,2,8-9H2,1H3,(H,24,25)(H,26,28)/t14?,15-,16+,17?,19?
InChIKeyZUDQECXVOZURKJ-PVOWQQPYSA-N
MW432.88 g/mol
LogP4.43
Rot. Bonds7

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

4-chloro-N-[1-[(1S,5R)-3-[(5-fluoro-3-nitro-2-pyridinyl)amino]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide (PubChem CID 153288968) has the molecular formula C21H22ClFN4O3 and a molecular weight of 432.88 g/mol. Its IUPAC name is 4-chloro-N-[1-[(1S,5R)-3-[(5-fluoro-3-nitro-2-pyridinyl)amino]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(1S,5R)-3-[(5-fluoro-3-nitro-2-pyridinyl)amino]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
PubChem CID153288968
Molecular FormulaC21H22ClFN4O3
Molecular Weight432.88 g/mol
Exact Mass432.14
IUPAC Name4-chloro-N-[1-[(1S,5R)-3-[(5-fluoro-3-nitro-2-pyridinyl)amino]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
SMILESCCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(Nc3ncc(F)cc3[N+](=O)[O-])C[C@@H]12
InChIInChI=1S/C21H22ClFN4O3/c1-2-17(26-21(28)11-3-5-12(22)6-4-11)19-15-8-14(9-16(15)19)25-20-18(27(29)30)7-13(23)10-24-20/h3-7,10,14-17,19H,2,8-9H2,1H3,(H,24,25)(H,26,28)/t14?,15-,16+,17?,19?
InChIKeyZUDQECXVOZURKJ-PVOWQQPYSA-N
XLogP4.43
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
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
N-[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]pyrimidine-4-carboxamide
CID 162478507
[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl] N-(4-nitrophenyl)carbamate
CID 153289096
4-chloro-N-[1-[3-[(2-cyclopropyl-2-oxoethyl)amino]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 153288851
4-chloro-N-[1-[3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 153288919
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
4-chloro-N-[1-[3-[4-(hydroxymethyl)triazol-1-yl]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 153288994
4-chloro-N-[1-[3-(7-chloroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 162478506
4-chloro-N-[1-[(5S)-3-imidazo[4,5-c]pyridin-1-yl-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 166839269
4-chloro-N-[1-[(5S)-3-(4-phenylimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 166839276
4-chloro-N-[1-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)propyl]benzamide
CID 162478471

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(1S,5R)-3-[(5-fluoro-3-nitro-2-pyridinyl)amino]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide?
The IUPAC name of 4-chloro-N-[1-[(1S,5R)-3-[(5-fluoro-3-nitro-2-pyridinyl)amino]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide (CID 153288968) is 4-chloro-N-[1-[(1S,5R)-3-[(5-fluoro-3-nitro-2-pyridinyl)amino]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[(1S,5R)-3-[(5-fluoro-3-nitro-2-pyridinyl)amino]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[(1S,5R)-3-[(5-fluoro-3-nitro-2-pyridinyl)amino]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide is CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(Nc3ncc(F)cc3[N+](=O)[O-])C[C@@H]12.
What is the InChIKey of 4-chloro-N-[1-[(1S,5R)-3-[(5-fluoro-3-nitro-2-pyridinyl)amino]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide?
The InChIKey is ZUDQECXVOZURKJ-PVOWQQPYSA-N. The full InChI is InChI=1S/C21H22ClFN4O3/c1-2-17(26-21(28)11-3-5-12(22)6-4-11)19-15-8-14(9-16(15)19)25-20-18(27(29)30)7-13(23)10-24-20/h3-7,10,14-17,19H,2,8-9H2,1H3,(H,24,25)(H,26,28)/t14?,15-,16+,17?,19?.
What are the key properties of 4-chloro-N-[1-[(1S,5R)-3-[(5-fluoro-3-nitro-2-pyridinyl)amino]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide?
4-chloro-N-[1-[(1S,5R)-3-[(5-fluoro-3-nitro-2-pyridinyl)amino]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide has a molecular weight of 432.88 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(1S,5R)-3-[(5-fluoro-3-nitro-2-pyridinyl)amino]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide is sourced from PubChem (CID 153288968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).