(6S)-4-[1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one

C21H28FN5O3 — CID 125165704

IUPAC(6S)-4-[1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one
SMILESCCc1n[nH]c(CN2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)n1
InChIInChI=1S/C21H28FN5O3/c1-2-19-23-20(25-24-19)12-26-9-7-16(8-10-26)27-11-18(30-14-21(27)28)13-29-17-5-3-15(22)4-6-17/h3-6,16,18H,2,7-14H2,1H3,(H,23,24,25)/t18-/m0/s1
InChIKeyBJDKDTNWEJBIHB-SFHVURJKSA-N
MW417.49 g/mol
LogP1.78
Rot. Bonds7

About (6S)-4-[1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one

(6S)-4-[1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one (PubChem CID 125165704) has the molecular formula C21H28FN5O3 and a molecular weight of 417.49 g/mol. Its IUPAC name is (6S)-4-[1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one.

Molecular Properties

Compound Name(6S)-4-[1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one
PubChem CID125165704
Molecular FormulaC21H28FN5O3
Molecular Weight417.49 g/mol
Exact Mass417.22
IUPAC Name(6S)-4-[1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one
SMILESCCc1n[nH]c(CN2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)n1
InChIInChI=1S/C21H28FN5O3/c1-2-19-23-20(25-24-19)12-26-9-7-16(8-10-26)27-11-18(30-14-21(27)28)13-29-17-5-3-15(22)4-6-17/h3-6,16,18H,2,7-14H2,1H3,(H,23,24,25)/t18-/m0/s1
InChIKeyBJDKDTNWEJBIHB-SFHVURJKSA-N
XLogP1.78
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-4-[1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one with MolForge

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Launch Full Analysis

Related Compounds

4-[1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one
CID 118767993
(6R)-4-(1-ethylpiperidin-4-yl)-6-[(4-fluorophenoxy)methyl]morpholin-3-one
CID 125161379
6-[(4-fluorophenoxy)methyl]-4-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]morpholin-3-one
CID 118791221
6-[(4-fluorophenoxy)methyl]-4-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]morpholin-3-one
CID 118790903
(6S)-6-[(4-fluorophenoxy)methyl]-4-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]morpholin-3-one
CID 125179516
(6R)-6-[(4-fluorophenoxy)methyl]-4-[1-[(3-methylpyrazin-2-yl)methyl]piperidin-4-yl]morpholin-3-one
CID 125176828
6-[(4-fluorophenoxy)methyl]-4-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]morpholin-3-one
CID 118773433
4-[1-[(1,2-dimethylimidazol-4-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one
CID 146044661
4-[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one
CID 118768001
4-[1-[(3-ethylimidazol-4-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one
CID 118771238
(6S)-6-[(4-fluorophenoxy)methyl]-4-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]morpholin-3-one
CID 125170900
4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one
CID 118760835

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one?
The IUPAC name of (6S)-4-[1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one (CID 125165704) is (6S)-4-[1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one.
What is the SMILES notation for (6S)-4-[1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one?
The canonical SMILES for (6S)-4-[1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one is CCc1n[nH]c(CN2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)n1.
What is the InChIKey of (6S)-4-[1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one?
The InChIKey is BJDKDTNWEJBIHB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28FN5O3/c1-2-19-23-20(25-24-19)12-26-9-7-16(8-10-26)27-11-18(30-14-21(27)28)13-29-17-5-3-15(22)4-6-17/h3-6,16,18H,2,7-14H2,1H3,(H,23,24,25)/t18-/m0/s1.
What are the key properties of (6S)-4-[1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one?
(6S)-4-[1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one has a molecular weight of 417.49 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one is sourced from PubChem (CID 125165704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).