N-[1-(4-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-1-methylcyclopropane-1-carboxamide

C27H25ClFN3O2 — CID 91336802

IUPACN-[1-(4-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-1-methylcyclopropane-1-carboxamide
SMILESCCC(NC(=O)C1(C)CC1)(Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C27H25ClFN3O2/c1-3-27(19-4-6-20(28)7-5-19,31-25(33)26(2)14-15-26)34-23-12-13-24-18(16-23)17-30-32(24)22-10-8-21(29)9-11-22/h4-13,16-17H,3,14-15H2,1-2H3,(H,31,33)
InChIKeyWLSCTOOYVYMKHK-UHFFFAOYSA-N
MW477.97 g/mol
LogP6.38
Rot. Bonds7

About N-[1-(4-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-1-methylcyclopropane-1-carboxamide

N-[1-(4-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 91336802) has the molecular formula C27H25ClFN3O2 and a molecular weight of 477.97 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-1-methylcyclopropane-1-carboxamide
PubChem CID91336802
Molecular FormulaC27H25ClFN3O2
Molecular Weight477.97 g/mol
Exact Mass477.16
IUPAC NameN-[1-(4-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-1-methylcyclopropane-1-carboxamide
SMILESCCC(NC(=O)C1(C)CC1)(Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C27H25ClFN3O2/c1-3-27(19-4-6-20(28)7-5-19,31-25(33)26(2)14-15-26)34-23-12-13-24-18(16-23)17-30-32(24)22-10-8-21(29)9-11-22/h4-13,16-17H,3,14-15H2,1-2H3,(H,31,33)
InChIKeyWLSCTOOYVYMKHK-UHFFFAOYSA-N
XLogP6.38
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.97
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-1-methylcyclopropane-1-carboxamide (CID 91336802) is N-[1-(4-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-1-methylcyclopropane-1-carboxamide is CCC(NC(=O)C1(C)CC1)(Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is WLSCTOOYVYMKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O2/c1-3-27(19-4-6-20(28)7-5-19,31-25(33)26(2)14-15-26)34-23-12-13-24-18(16-23)17-30-32(24)22-10-8-21(29)9-11-22/h4-13,16-17H,3,14-15H2,1-2H3,(H,31,33).
What are the key properties of N-[1-(4-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-1-methylcyclopropane-1-carboxamide?
N-[1-(4-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 477.97 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 91336802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).