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

C27H34FN5O3 — CID 155924154

IUPACN-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(4-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide
SMILESCc1coc(C(=O)CCCCC[C@H](NC(=O)C2CCN(C)CC2)c2ncc(-c3ccc(F)cc3)[nH]2)n1
InChIInChI=1S/C27H34FN5O3/c1-18-17-36-27(30-18)24(34)7-5-3-4-6-22(32-26(35)20-12-14-33(2)15-13-20)25-29-16-23(31-25)19-8-10-21(28)11-9-19/h8-11,16-17,20,22H,3-7,12-15H2,1-2H3,(H,29,31)(H,32,35)/t22-/m0/s1
InChIKeyUPTHKGNCOWCZQD-QFIPXVFZSA-N
MW495.60 g/mol
LogP4.84
Rot. Bonds11

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

N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(4-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide (PubChem CID 155924154) has the molecular formula C27H34FN5O3 and a molecular weight of 495.60 g/mol. Its IUPAC name is N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(4-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(4-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide
PubChem CID155924154
Molecular FormulaC27H34FN5O3
Molecular Weight495.60 g/mol
Exact Mass495.26
IUPAC NameN-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(4-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide
SMILESCc1coc(C(=O)CCCCC[C@H](NC(=O)C2CCN(C)CC2)c2ncc(-c3ccc(F)cc3)[nH]2)n1
InChIInChI=1S/C27H34FN5O3/c1-18-17-36-27(30-18)24(34)7-5-3-4-6-22(32-26(35)20-12-14-33(2)15-13-20)25-29-16-23(31-25)19-8-10-21(28)11-9-19/h8-11,16-17,20,22H,3-7,12-15H2,1-2H3,(H,29,31)(H,32,35)/t22-/m0/s1
InChIKeyUPTHKGNCOWCZQD-QFIPXVFZSA-N
XLogP4.84
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.84
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-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(4-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(4-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide (CID 155924154) is N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(4-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(4-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(4-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide is Cc1coc(C(=O)CCCCC[C@H](NC(=O)C2CCN(C)CC2)c2ncc(-c3ccc(F)cc3)[nH]2)n1.
What is the InChIKey of N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(4-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide?
The InChIKey is UPTHKGNCOWCZQD-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H34FN5O3/c1-18-17-36-27(30-18)24(34)7-5-3-4-6-22(32-26(35)20-12-14-33(2)15-13-20)25-29-16-23(31-25)19-8-10-21(28)11-9-19/h8-11,16-17,20,22H,3-7,12-15H2,1-2H3,(H,29,31)(H,32,35)/t22-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(4-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide?
N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(4-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 495.60 g/mol, XLogP of 4.84, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(4-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 155924154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).