(3S)-N-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-amine

C17H22F2N4O — CID 98758120

IUPAC(3S)-N-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-amine
SMILESCc1nc(CN2CCC[C@H](N[C@H](C)c3cc(F)ccc3F)C2)no1
InChIInChI=1S/C17H22F2N4O/c1-11(15-8-13(18)5-6-16(15)19)20-14-4-3-7-23(9-14)10-17-21-12(2)24-22-17/h5-6,8,11,14,20H,3-4,7,9-10H2,1-2H3/t11-,14+/m1/s1
InChIKeyPKFLPYQCYFXUKL-RISCZKNCSA-N
MW336.39 g/mol
LogP2.97
Rot. Bonds5

About (3S)-N-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-amine

(3S)-N-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-amine (PubChem CID 98758120) has the molecular formula C17H22F2N4O and a molecular weight of 336.39 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-amine
PubChem CID98758120
Molecular FormulaC17H22F2N4O
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name(3S)-N-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-amine
SMILESCc1nc(CN2CCC[C@H](N[C@H](C)c3cc(F)ccc3F)C2)no1
InChIInChI=1S/C17H22F2N4O/c1-11(15-8-13(18)5-6-16(15)19)20-14-4-3-7-23(9-14)10-17-21-12(2)24-22-17/h5-6,8,11,14,20H,3-4,7,9-10H2,1-2H3/t11-,14+/m1/s1
InChIKeyPKFLPYQCYFXUKL-RISCZKNCSA-N
XLogP2.97
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(3R)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 95308444
(2R)-2-[[(3S)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 95308445
N-[1-(2,5-difluorophenyl)ethyl]-1-methylpyrrolidin-3-amine
CID 54949716
2-[[(3R)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]amino]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 95322030
N-[1-(2,5-difluorophenyl)ethyl]-1-(2-methylpropyl)piperidin-4-amine
CID 103776807
3-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 95556373
N-[(1S)-1-(furan-2-yl)ethyl]-2-[[(3S)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]amino]acetamide
CID 95342775
(3R)-N-(3-methylbut-2-enyl)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-amine
CID 95606411
N-(3-methylbut-2-enyl)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-amine
CID 56779683
N-[[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]methyl]propan-2-amine
CID 106402344
4-methoxy-N-[(3S)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 95596178
3-[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-1,2,4-oxadiazole
CID 53015168

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-amine?
The IUPAC name of (3S)-N-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-amine (CID 98758120) is (3S)-N-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-amine.
What is the SMILES notation for (3S)-N-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-amine?
The canonical SMILES for (3S)-N-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-amine is Cc1nc(CN2CCC[C@H](N[C@H](C)c3cc(F)ccc3F)C2)no1.
What is the InChIKey of (3S)-N-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-amine?
The InChIKey is PKFLPYQCYFXUKL-RISCZKNCSA-N. The full InChI is InChI=1S/C17H22F2N4O/c1-11(15-8-13(18)5-6-16(15)19)20-14-4-3-7-23(9-14)10-17-21-12(2)24-22-17/h5-6,8,11,14,20H,3-4,7,9-10H2,1-2H3/t11-,14+/m1/s1.
What are the key properties of (3S)-N-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-amine?
(3S)-N-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-amine has a molecular weight of 336.39 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-amine is sourced from PubChem (CID 98758120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).