[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone

C22H26ClFN4O2 — CID 92639531

IUPAC[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCc1nc([C@H]2CCCN(Cc3ccc(Cl)c(F)c3)C2)ncc1C(=O)N1CCOCC1
InChIInChI=1S/C22H26ClFN4O2/c1-15-18(22(29)28-7-9-30-10-8-28)12-25-21(26-15)17-3-2-6-27(14-17)13-16-4-5-19(23)20(24)11-16/h4-5,11-12,17H,2-3,6-10,13-14H2,1H3/t17-/m0/s1
InChIKeyDGPGYNDYOKIYJI-KRWDZBQOSA-N
MW432.93 g/mol
LogP3.43
Rot. Bonds4

About [2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone

[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone (PubChem CID 92639531) has the molecular formula C22H26ClFN4O2 and a molecular weight of 432.93 g/mol. Its IUPAC name is [2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone
PubChem CID92639531
Molecular FormulaC22H26ClFN4O2
Molecular Weight432.93 g/mol
Exact Mass432.17
IUPAC Name[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCc1nc([C@H]2CCCN(Cc3ccc(Cl)c(F)c3)C2)ncc1C(=O)N1CCOCC1
InChIInChI=1S/C22H26ClFN4O2/c1-15-18(22(29)28-7-9-30-10-8-28)12-25-21(26-15)17-3-2-6-27(14-17)13-16-4-5-19(23)20(24)11-16/h4-5,11-12,17H,2-3,6-10,13-14H2,1H3/t17-/m0/s1
InChIKeyDGPGYNDYOKIYJI-KRWDZBQOSA-N
XLogP3.43
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3S)-1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone
CID 92639517
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
N-[4-[[4-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]piperidin-1-yl]methyl]phenyl]acetamide
CID 92640356
[4-methyl-2-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 92639352
2-[4-(dimethylamino)phenyl]-1-[3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110088765
(4-benzylpiperazin-1-yl)-(2-cyclopropyl-4-methylpyrimidin-5-yl)methanone
CID 100752948
[2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
CID 110248101
2-[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide
CID 124983234
2-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 92639388
4-methyl-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 110253776
2-[2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-morpholin-4-ylethanone
CID 124984699

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone (CID 92639531) is [2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone is Cc1nc([C@H]2CCCN(Cc3ccc(Cl)c(F)c3)C2)ncc1C(=O)N1CCOCC1.
What is the InChIKey of [2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone?
The InChIKey is DGPGYNDYOKIYJI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26ClFN4O2/c1-15-18(22(29)28-7-9-30-10-8-28)12-25-21(26-15)17-3-2-6-27(14-17)13-16-4-5-19(23)20(24)11-16/h4-5,11-12,17H,2-3,6-10,13-14H2,1H3/t17-/m0/s1.
What are the key properties of [2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone?
[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone has a molecular weight of 432.93 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 92639531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).