[2-[(3S)-1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone

C23H29FN4O3 — CID 92639517

IUPAC[2-[(3S)-1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCc1nc([C@H]2CCCN(CCOc3ccc(F)cc3)C2)ncc1C(=O)N1CCOCC1
InChIInChI=1S/C23H29FN4O3/c1-17-21(23(29)28-10-12-30-13-11-28)15-25-22(26-17)18-3-2-8-27(16-18)9-14-31-20-6-4-19(24)5-7-20/h4-7,15,18H,2-3,8-14,16H2,1H3/t18-/m0/s1
InChIKeyYEYKVRKZMYQJBN-SFHVURJKSA-N
MW428.51 g/mol
LogP2.65
Rot. Bonds6

About [2-[(3S)-1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone

[2-[(3S)-1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone (PubChem CID 92639517) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is [2-[(3S)-1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[(3S)-1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone
PubChem CID92639517
Molecular FormulaC23H29FN4O3
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Name[2-[(3S)-1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCc1nc([C@H]2CCCN(CCOc3ccc(F)cc3)C2)ncc1C(=O)N1CCOCC1
InChIInChI=1S/C23H29FN4O3/c1-17-21(23(29)28-10-12-30-13-11-28)15-25-22(26-17)18-3-2-8-27(16-18)9-14-31-20-6-4-19(24)5-7-20/h4-7,15,18H,2-3,8-14,16H2,1H3/t18-/m0/s1
InChIKeyYEYKVRKZMYQJBN-SFHVURJKSA-N
XLogP2.65
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
CID 110248101
[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone
CID 92639531
cyclobutyl-[(3S)-3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92640304
cyclobutyl-[(3R)-3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92640303
[2-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
CID 110248076
(4-fluorophenyl)-[(2R)-2-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92636277
2-(4-fluorophenoxy)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110247587
2-[4-(dimethylamino)phenyl]-1-[3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110088765
[2-[1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)piperidin-3-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 110084751
[4-methyl-2-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 92639352
2-methoxy-1-[3-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110248077
2-[(3R)-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]-4-methylpyrimidine
CID 124958305

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[(3S)-1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone (CID 92639517) is [2-[(3S)-1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[(3S)-1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[(3S)-1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone is Cc1nc([C@H]2CCCN(CCOc3ccc(F)cc3)C2)ncc1C(=O)N1CCOCC1.
What is the InChIKey of [2-[(3S)-1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone?
The InChIKey is YEYKVRKZMYQJBN-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29FN4O3/c1-17-21(23(29)28-10-12-30-13-11-28)15-25-22(26-17)18-3-2-8-27(16-18)9-14-31-20-6-4-19(24)5-7-20/h4-7,15,18H,2-3,8-14,16H2,1H3/t18-/m0/s1.
What are the key properties of [2-[(3S)-1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone?
[2-[(3S)-1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone has a molecular weight of 428.51 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 92639517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).