[(2R,3R)-2-[2-(5-chloropyrimidin-2-yl)ethyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone

C23H23ClFN5O — CID 146891084

IUPAC[(2R,3R)-2-[2-(5-chloropyrimidin-2-yl)ethyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESC[C@@H]1CCCN(C(=O)c2cccc(F)c2-c2ncccn2)[C@@H]1CCc1ncc(Cl)cn1
InChIInChI=1S/C23H23ClFN5O/c1-15-5-3-12-30(19(15)8-9-20-28-13-16(24)14-29-20)23(31)17-6-2-7-18(25)21(17)22-26-10-4-11-27-22/h2,4,6-7,10-11,13-15,19H,3,5,8-9,12H2,1H3/t15-,19-/m1/s1
InChIKeySZOZUCZHEZKFTE-DNVCBOLYSA-N
MW439.92 g/mol
LogP4.60
Rot. Bonds5

About [(2R,3R)-2-[2-(5-chloropyrimidin-2-yl)ethyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone

[(2R,3R)-2-[2-(5-chloropyrimidin-2-yl)ethyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 146891084) has the molecular formula C23H23ClFN5O and a molecular weight of 439.92 g/mol. Its IUPAC name is [(2R,3R)-2-[2-(5-chloropyrimidin-2-yl)ethyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(2R,3R)-2-[2-(5-chloropyrimidin-2-yl)ethyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
PubChem CID146891084
Molecular FormulaC23H23ClFN5O
Molecular Weight439.92 g/mol
Exact Mass439.16
IUPAC Name[(2R,3R)-2-[2-(5-chloropyrimidin-2-yl)ethyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESC[C@@H]1CCCN(C(=O)c2cccc(F)c2-c2ncccn2)[C@@H]1CCc1ncc(Cl)cn1
InChIInChI=1S/C23H23ClFN5O/c1-15-5-3-12-30(19(15)8-9-20-28-13-16(24)14-29-20)23(31)17-6-2-7-18(25)21(17)22-26-10-4-11-27-22/h2,4,6-7,10-11,13-15,19H,3,5,8-9,12H2,1H3/t15-,19-/m1/s1
InChIKeySZOZUCZHEZKFTE-DNVCBOLYSA-N
XLogP4.60
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3R)-2-[2-(5-chloropyrimidin-2-yl)ethyl]-3-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
CID 158067379
(4-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone
CID 161253749
[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 123378724
[(2R,3R)-2-[2-(5-chloro-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
CID 158023812
[(3R)-2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 129025324
(3-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123703167
(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
CID 118320050
(4-methyl-2-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone
CID 159879394
[3-chloro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone
CID 147184623
(3-chloro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]methanone
CID 144902899
[3,6-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone
CID 149421800
(3,4-difluoro-2-pyrimidin-2-ylphenyl)-[(2S)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 163711724

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[2-(5-chloropyrimidin-2-yl)ethyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(2R,3R)-2-[2-(5-chloropyrimidin-2-yl)ethyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone (CID 146891084) is [(2R,3R)-2-[2-(5-chloropyrimidin-2-yl)ethyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(2R,3R)-2-[2-(5-chloropyrimidin-2-yl)ethyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(2R,3R)-2-[2-(5-chloropyrimidin-2-yl)ethyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone is C[C@@H]1CCCN(C(=O)c2cccc(F)c2-c2ncccn2)[C@@H]1CCc1ncc(Cl)cn1.
What is the InChIKey of [(2R,3R)-2-[2-(5-chloropyrimidin-2-yl)ethyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is SZOZUCZHEZKFTE-DNVCBOLYSA-N. The full InChI is InChI=1S/C23H23ClFN5O/c1-15-5-3-12-30(19(15)8-9-20-28-13-16(24)14-29-20)23(31)17-6-2-7-18(25)21(17)22-26-10-4-11-27-22/h2,4,6-7,10-11,13-15,19H,3,5,8-9,12H2,1H3/t15-,19-/m1/s1.
What are the key properties of [(2R,3R)-2-[2-(5-chloropyrimidin-2-yl)ethyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
[(2R,3R)-2-[2-(5-chloropyrimidin-2-yl)ethyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 439.92 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-[2-(5-chloropyrimidin-2-yl)ethyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 146891084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).