[(3R)-3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone

C28H31ClN4O — CID 42379025

IUPAC[(3R)-3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(CN2CCCCC2)cc1)N1CCC[C@@H](c2ncncc2-c2ccccc2Cl)C1
InChIInChI=1S/C28H31ClN4O/c29-26-9-3-2-8-24(26)25-17-30-20-31-27(25)23-7-6-16-33(19-23)28(34)22-12-10-21(11-13-22)18-32-14-4-1-5-15-32/h2-3,8-13,17,20,23H,1,4-7,14-16,18-19H2/t23-/m1/s1
InChIKeyLPGINVQDMPBVRA-HSZRJFAPSA-N
MW475.04 g/mol
LogP5.80
Rot. Bonds5

About [(3R)-3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone

[(3R)-3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone (PubChem CID 42379025) has the molecular formula C28H31ClN4O and a molecular weight of 475.04 g/mol. Its IUPAC name is [(3R)-3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
PubChem CID42379025
Molecular FormulaC28H31ClN4O
Molecular Weight475.04 g/mol
Exact Mass474.22
IUPAC Name[(3R)-3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(CN2CCCCC2)cc1)N1CCC[C@@H](c2ncncc2-c2ccccc2Cl)C1
InChIInChI=1S/C28H31ClN4O/c29-26-9-3-2-8-24(26)25-17-30-20-31-27(25)23-7-6-16-33(19-23)28(34)22-12-10-21(11-13-22)18-32-14-4-1-5-15-32/h2-3,8-13,17,20,23H,1,4-7,14-16,18-19H2/t23-/m1/s1
InChIKeyLPGINVQDMPBVRA-HSZRJFAPSA-N
XLogP5.80
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.04
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R)-3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone with MolForge

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Related Compounds

1-[3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 45242201
[(3R)-3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2,6-dimethoxy-3-pyridinyl)methanone
CID 42422121
5-[[3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole
CID 56859725
[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 86984028
(4-benzylpiperazin-1-yl)-[(3R)-1-(4-fluorobenzoyl)piperidin-3-yl]methanone
CID 25297530
(3-hydroxyazetidin-1-yl)-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 74236555
1-(4-chlorobenzoyl)-N-[4-(piperidin-1-ylmethyl)phenyl]piperidine-3-carboxamide
CID 50804302
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 16670177
[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 1354348
1-(4-fluorobenzoyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 55454977
N-phenyl-1-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]piperidine-3-carboxamide
CID 24615839
(4,5-dichloro-1,2-thiazol-3-yl)-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 16670558

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone?
The IUPAC name of [(3R)-3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone (CID 42379025) is [(3R)-3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [(3R)-3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone is O=C(c1ccc(CN2CCCCC2)cc1)N1CCC[C@@H](c2ncncc2-c2ccccc2Cl)C1.
What is the InChIKey of [(3R)-3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone?
The InChIKey is LPGINVQDMPBVRA-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H31ClN4O/c29-26-9-3-2-8-24(26)25-17-30-20-31-27(25)23-7-6-16-33(19-23)28(34)22-12-10-21(11-13-22)18-32-14-4-1-5-15-32/h2-3,8-13,17,20,23H,1,4-7,14-16,18-19H2/t23-/m1/s1.
What are the key properties of [(3R)-3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone?
[(3R)-3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone has a molecular weight of 475.04 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 42379025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).