(4-chlorophenyl)-[(3R)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanone

C23H22ClN3O2 — CID 25460911

IUPAC(4-chlorophenyl)-[(3R)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)[C@@H]1CCCN(Cc2ccc(Oc3ncccn3)cc2)C1
InChIInChI=1S/C23H22ClN3O2/c24-20-8-6-18(7-9-20)22(28)19-3-1-14-27(16-19)15-17-4-10-21(11-5-17)29-23-25-12-2-13-26-23/h2,4-13,19H,1,3,14-16H2/t19-/m1/s1
InChIKeyQKMXJQPMGZOVBW-LJQANCHMSA-N
MW407.90 g/mol
LogP5.02
Rot. Bonds6

About (4-chlorophenyl)-[(3R)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanone

(4-chlorophenyl)-[(3R)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanone (PubChem CID 25460911) has the molecular formula C23H22ClN3O2 and a molecular weight of 407.90 g/mol. Its IUPAC name is (4-chlorophenyl)-[(3R)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(3R)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanone
PubChem CID25460911
Molecular FormulaC23H22ClN3O2
Molecular Weight407.90 g/mol
Exact Mass407.14
IUPAC Name(4-chlorophenyl)-[(3R)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)[C@@H]1CCCN(Cc2ccc(Oc3ncccn3)cc2)C1
InChIInChI=1S/C23H22ClN3O2/c24-20-8-6-18(7-9-20)22(28)19-3-1-14-27(16-19)15-17-4-10-21(11-5-17)29-23-25-12-2-13-26-23/h2,4-13,19H,1,3,14-16H2/t19-/m1/s1
InChIKeyQKMXJQPMGZOVBW-LJQANCHMSA-N
XLogP5.02
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.90
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chlorophenyl)-[(3S)-1-(quinolin-6-ylmethyl)piperidin-3-yl]methanone
CID 42198031
(4-chlorophenyl)-[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]methanone
CID 45225429
(4-chlorophenyl)-[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone
CID 42520305
(4-chlorophenyl)-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 23723667
(1-benzylpiperidin-3-yl)-pyridin-4-ylmethanone
CID 142430235
(4-chlorophenyl)-[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]methanone
CID 45180520
(4-chlorophenyl)-[(3R)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42361324
(3-methoxyphenyl)-[1-(pyridin-4-ylmethyl)piperidin-3-yl]methanone
CID 45218080
(4-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone
CID 25455195
methyl 4-[[3-(3-methoxybenzoyl)piperidin-1-yl]methyl]benzoate
CID 45242351
(4-chloro-2-methylphenyl)-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]methanone
CID 25283002
[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 163326469

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(3R)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(3R)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanone (CID 25460911) is (4-chlorophenyl)-[(3R)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(3R)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(3R)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanone is O=C(c1ccc(Cl)cc1)[C@@H]1CCCN(Cc2ccc(Oc3ncccn3)cc2)C1.
What is the InChIKey of (4-chlorophenyl)-[(3R)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanone?
The InChIKey is QKMXJQPMGZOVBW-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22ClN3O2/c24-20-8-6-18(7-9-20)22(28)19-3-1-14-27(16-19)15-17-4-10-21(11-5-17)29-23-25-12-2-13-26-23/h2,4-13,19H,1,3,14-16H2/t19-/m1/s1.
What are the key properties of (4-chlorophenyl)-[(3R)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanone?
(4-chlorophenyl)-[(3R)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanone has a molecular weight of 407.90 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(3R)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 25460911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).