4-(4-fluorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide

C30H29FN4O3 — CID 46916677

IUPAC4-(4-fluorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
SMILESCc1noc(-c2ccc(C(=O)N3CCC(C(=O)N[C@@H](C)c4ccccc4)(c4ccc(F)cc4)CC3)cc2)n1
InChIInChI=1S/C30H29FN4O3/c1-20(22-6-4-3-5-7-22)32-29(37)30(25-12-14-26(31)15-13-25)16-18-35(19-17-30)28(36)24-10-8-23(9-11-24)27-33-21(2)34-38-27/h3-15,20H,16-19H2,1-2H3,(H,32,37)/t20-/m0/s1
InChIKeyXBTJHVMPYTYMGO-FQEVSTJZSA-N
MW512.59 g/mol
LogP5.24
Rot. Bonds6

About 4-(4-fluorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide

4-(4-fluorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide (PubChem CID 46916677) has the molecular formula C30H29FN4O3 and a molecular weight of 512.59 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
PubChem CID46916677
Molecular FormulaC30H29FN4O3
Molecular Weight512.59 g/mol
Exact Mass512.22
IUPAC Name4-(4-fluorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
SMILESCc1noc(-c2ccc(C(=O)N3CCC(C(=O)N[C@@H](C)c4ccccc4)(c4ccc(F)cc4)CC3)cc2)n1
InChIInChI=1S/C30H29FN4O3/c1-20(22-6-4-3-5-7-22)32-29(37)30(25-12-14-26(31)15-13-25)16-18-35(19-17-30)28(36)24-10-8-23(9-11-24)27-33-21(2)34-38-27/h3-15,20H,16-19H2,1-2H3,(H,32,37)/t20-/m0/s1
InChIKeyXBTJHVMPYTYMGO-FQEVSTJZSA-N
XLogP5.24
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide (CID 46916677) is 4-(4-fluorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide is Cc1noc(-c2ccc(C(=O)N3CCC(C(=O)N[C@@H](C)c4ccccc4)(c4ccc(F)cc4)CC3)cc2)n1.
What is the InChIKey of 4-(4-fluorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide?
The InChIKey is XBTJHVMPYTYMGO-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H29FN4O3/c1-20(22-6-4-3-5-7-22)32-29(37)30(25-12-14-26(31)15-13-25)16-18-35(19-17-30)28(36)24-10-8-23(9-11-24)27-33-21(2)34-38-27/h3-15,20H,16-19H2,1-2H3,(H,32,37)/t20-/m0/s1.
What are the key properties of 4-(4-fluorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide?
4-(4-fluorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide has a molecular weight of 512.59 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide is sourced from PubChem (CID 46916677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).