N-[[4-[(2S)-2-(fluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-N-phenyl-1-propanoylpiperidine-4-carboxamide

C25H29FN4O3 — CID 126544549

IUPACN-[[4-[(2S)-2-(fluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-N-phenyl-1-propanoylpiperidine-4-carboxamide
SMILESCCC(=O)N1CCC(C(=O)N(Cc2ccc(C3=NN[C@H](CF)O3)cc2)c2ccccc2)CC1
InChIInChI=1S/C25H29FN4O3/c1-2-23(31)29-14-12-20(13-15-29)25(32)30(21-6-4-3-5-7-21)17-18-8-10-19(11-9-18)24-28-27-22(16-26)33-24/h3-11,20,22,27H,2,12-17H2,1H3/t22-/m0/s1
InChIKeyJMMMVCXCWFHCMD-QFIPXVFZSA-N
MW452.53 g/mol
LogP3.45
Rot. Bonds7

About N-[[4-[(2S)-2-(fluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-N-phenyl-1-propanoylpiperidine-4-carboxamide

N-[[4-[(2S)-2-(fluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-N-phenyl-1-propanoylpiperidine-4-carboxamide (PubChem CID 126544549) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is N-[[4-[(2S)-2-(fluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-N-phenyl-1-propanoylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[(2S)-2-(fluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-N-phenyl-1-propanoylpiperidine-4-carboxamide
PubChem CID126544549
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC NameN-[[4-[(2S)-2-(fluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-N-phenyl-1-propanoylpiperidine-4-carboxamide
SMILESCCC(=O)N1CCC(C(=O)N(Cc2ccc(C3=NN[C@H](CF)O3)cc2)c2ccccc2)CC1
InChIInChI=1S/C25H29FN4O3/c1-2-23(31)29-14-12-20(13-15-29)25(32)30(21-6-4-3-5-7-21)17-18-8-10-19(11-9-18)24-28-27-22(16-26)33-24/h3-11,20,22,27H,2,12-17H2,1H3/t22-/m0/s1
InChIKeyJMMMVCXCWFHCMD-QFIPXVFZSA-N
XLogP3.45
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2S)-2-(fluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-N-phenyl-1-propanoylpiperidine-4-carboxamide?
The IUPAC name of N-[[4-[(2S)-2-(fluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-N-phenyl-1-propanoylpiperidine-4-carboxamide (CID 126544549) is N-[[4-[(2S)-2-(fluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-N-phenyl-1-propanoylpiperidine-4-carboxamide.
What is the SMILES notation for N-[[4-[(2S)-2-(fluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-N-phenyl-1-propanoylpiperidine-4-carboxamide?
The canonical SMILES for N-[[4-[(2S)-2-(fluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-N-phenyl-1-propanoylpiperidine-4-carboxamide is CCC(=O)N1CCC(C(=O)N(Cc2ccc(C3=NN[C@H](CF)O3)cc2)c2ccccc2)CC1.
What is the InChIKey of N-[[4-[(2S)-2-(fluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-N-phenyl-1-propanoylpiperidine-4-carboxamide?
The InChIKey is JMMMVCXCWFHCMD-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-2-23(31)29-14-12-20(13-15-29)25(32)30(21-6-4-3-5-7-21)17-18-8-10-19(11-9-18)24-28-27-22(16-26)33-24/h3-11,20,22,27H,2,12-17H2,1H3/t22-/m0/s1.
What are the key properties of N-[[4-[(2S)-2-(fluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-N-phenyl-1-propanoylpiperidine-4-carboxamide?
N-[[4-[(2S)-2-(fluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-N-phenyl-1-propanoylpiperidine-4-carboxamide has a molecular weight of 452.53 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2S)-2-(fluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]phenyl]methyl]-N-phenyl-1-propanoylpiperidine-4-carboxamide is sourced from PubChem (CID 126544549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).