N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide

C24H27ClFN5O3 — CID 146317295

IUPACN-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide
SMILESCN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ncco2)c2[nH]c(-c3ccc(F)cc3)nc2Cl)C1
InChIInChI=1S/C24H27ClFN5O3/c1-31-13-16(14-31)23(33)28-18(5-3-2-4-6-19(32)24-27-11-12-34-24)20-21(25)30-22(29-20)15-7-9-17(26)10-8-15/h7-12,16,18H,2-6,13-14H2,1H3,(H,28,33)(H,29,30)/t18-/m0/s1
InChIKeyISTZFFLLDQEROK-SFHVURJKSA-N
MW487.96 g/mol
LogP4.41
Rot. Bonds11

About N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide

N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide (PubChem CID 146317295) has the molecular formula C24H27ClFN5O3 and a molecular weight of 487.96 g/mol. Its IUPAC name is N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide
PubChem CID146317295
Molecular FormulaC24H27ClFN5O3
Molecular Weight487.96 g/mol
Exact Mass487.18
IUPAC NameN-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide
SMILESCN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ncco2)c2[nH]c(-c3ccc(F)cc3)nc2Cl)C1
InChIInChI=1S/C24H27ClFN5O3/c1-31-13-16(14-31)23(33)28-18(5-3-2-4-6-19(32)24-27-11-12-34-24)20-21(25)30-22(29-20)15-7-9-17(26)10-8-15/h7-12,16,18H,2-6,13-14H2,1H3,(H,28,33)(H,29,30)/t18-/m0/s1
InChIKeyISTZFFLLDQEROK-SFHVURJKSA-N
XLogP4.41
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.96
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide (CID 146317295) is N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide is CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ncco2)c2[nH]c(-c3ccc(F)cc3)nc2Cl)C1.
What is the InChIKey of N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?
The InChIKey is ISTZFFLLDQEROK-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27ClFN5O3/c1-31-13-16(14-31)23(33)28-18(5-3-2-4-6-19(32)24-27-11-12-34-24)20-21(25)30-22(29-20)15-7-9-17(26)10-8-15/h7-12,16,18H,2-6,13-14H2,1H3,(H,28,33)(H,29,30)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?
N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide has a molecular weight of 487.96 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide is sourced from PubChem (CID 146317295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).