N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide

C22H29FN4O3 — CID 25448058

IUPACN-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1
InChIInChI=1S/C22H29FN4O3/c1-16-21(25-30-24-16)22(28)27(15-19-6-4-12-29-19)13-17-8-10-26(11-9-17)14-18-5-2-3-7-20(18)23/h2-3,5,7,17,19H,4,6,8-15H2,1H3/t19-/m0/s1
InChIKeyNVTSIEKROAPJAM-IBGZPJMESA-N
MW416.50 g/mol
LogP3.05
Rot. Bonds7

About N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide

N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 25448058) has the molecular formula C22H29FN4O3 and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
PubChem CID25448058
Molecular FormulaC22H29FN4O3
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC NameN-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1
InChIInChI=1S/C22H29FN4O3/c1-16-21(25-30-24-16)22(28)27(15-19-6-4-12-29-19)13-17-8-10-26(11-9-17)14-18-5-2-3-7-20(18)23/h2-3,5,7,17,19H,4,6,8-15H2,1H3/t19-/m0/s1
InChIKeyNVTSIEKROAPJAM-IBGZPJMESA-N
XLogP3.05
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-(2,4-difluorophenyl)-1-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-4-piperidinyl}ethyl)-N-methylpropanamide
CID 45182543
7-(3,4-Difluorobenzyl)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-2,7-diazaspiro[4.5]decane
CID 45251888
4-(4-Fluorobenzyl)-3-isopropyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-1,4-diazepan-5-one
CID 56874105
3-[2-(4-Fluorophenyl)ethyl]-1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]piperidine
CID 56875017
N-[2-(2,4-difluorophenyl)-1-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
CID 126466310
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
CID 25448066
2-(3-fluorobenzyl)-6-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[3-(4-morpholinyl)propyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide
CID 26360588
N-[[(3R)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,4-dimethyl-1,2,5-oxadiazole-3-carboxamide
CID 26409810
N-[[(3S)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,4-dimethyl-1,2,5-oxadiazole-3-carboxamide
CID 26409813
[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
CID 26410222
[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
CID 26410224
N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-N,4-dimethyl-1,2,5-oxadiazole-3-carboxamide
CID 31053385

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide (CID 25448058) is N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide is Cc1nonc1C(=O)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1.
What is the InChIKey of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is NVTSIEKROAPJAM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29FN4O3/c1-16-21(25-30-24-16)22(28)27(15-19-6-4-12-29-19)13-17-8-10-26(11-9-17)14-18-5-2-3-7-20(18)23/h2-3,5,7,17,19H,4,6,8-15H2,1H3/t19-/m0/s1.
What are the key properties of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide?
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 25448058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).