2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]piperidine-2-carboxylic acid;piperidine-2-carboxylic acid

C48H47Cl3F2N6O6 — CID 158063012

IUPAC2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]piperidine-2-carboxylic acid;piperidine-2-carboxylic acid
SMILESCOc1ccc(Cc2cnc(Cl)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2cnc(N3CCCCC3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1.O=C(O)C1CCCCN1
InChIInChI=1S/C24H23ClFN3O3.C18H13Cl2FN2O.C6H11NO2/c1-32-20-9-8-17(22(26)21(20)16-5-4-6-18(25)12-16)11-15-13-27-24(28-14-15)29-10-3-2-7-19(29)23(30)31;1-24-15-6-5-13(7-11-9-22-18(20)23-10-11)17(21)16(15)12-3-2-4-14(19)8-12;8-6(9)5-3-1-2-4-7-5/h4-6,8-9,12-14,19H,2-3,7,10-11H2,1H3,(H,30,31);2-6,8-10H,7H2,1H3;5,7H,1-4H2,(H,8,9)
InChIKeyFKWLZQXGWJJYRN-UHFFFAOYSA-N
MW948.29 g/mol
LogP10.38
Rot. Bonds11

About 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]piperidine-2-carboxylic acid;piperidine-2-carboxylic acid

2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]piperidine-2-carboxylic acid;piperidine-2-carboxylic acid (PubChem CID 158063012) has the molecular formula C48H47Cl3F2N6O6 and a molecular weight of 948.29 g/mol. Its IUPAC name is 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]piperidine-2-carboxylic acid;piperidine-2-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]piperidine-2-carboxylic acid;piperidine-2-carboxylic acid
PubChem CID158063012
Molecular FormulaC48H47Cl3F2N6O6
Molecular Weight948.29 g/mol
Exact Mass946.26
IUPAC Name2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]piperidine-2-carboxylic acid;piperidine-2-carboxylic acid
SMILESCOc1ccc(Cc2cnc(Cl)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2cnc(N3CCCCC3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1.O=C(O)C1CCCCN1
InChIInChI=1S/C24H23ClFN3O3.C18H13Cl2FN2O.C6H11NO2/c1-32-20-9-8-17(22(26)21(20)16-5-4-6-18(25)12-16)11-15-13-27-24(28-14-15)29-10-3-2-7-19(29)23(30)31;1-24-15-6-5-13(7-11-9-22-18(20)23-10-11)17(21)16(15)12-3-2-4-14(19)8-12;8-6(9)5-3-1-2-4-7-5/h4-6,8-9,12-14,19H,2-3,7,10-11H2,1H3,(H,30,31);2-6,8-10H,7H2,1H3;5,7H,1-4H2,(H,8,9)
InChIKeyFKWLZQXGWJJYRN-UHFFFAOYSA-N
XLogP10.38
TPSA159.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.29
LogP ≤ 510.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]piperidine-2-carboxylic acid;piperidine-2-carboxylic acid with MolForge

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Related Compounds

1-[5-[[2-fluoro-4-methoxy-3-(3-methylphenyl)phenyl]methyl]pyrimidin-2-yl]azetidine-2-carboxylic acid
CID 70228417
1-[(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidin-2-yl]ethanone
CID 58020277
5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-amine
CID 58020028
5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine
CID 58019926
5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridin-2-amine;ethane
CID 143810459
5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1H-pyridin-2-one
CID 70224222
1-[3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2H-pyridin-6-yl]imidazolidin-2-one
CID 42610807
3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-yl]-N-ethylpropanamide
CID 140592593
1-[[3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2H-pyridin-6-yl]methyl]-3-ethylurea
CID 42610873
1-[(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5175119
2-[[5-(3-chlorophenyl)-3-hydroxypyridine-2-carbonyl]amino]acetic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 163519914
(2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-(difluoromethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-(difluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid;3-(difluoromethyl)-4-[[3-[3-[[2-(difluoromethyl)-4-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;(2S)-piperidine-2-carboxylic acid
CID 158085052

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]piperidine-2-carboxylic acid;piperidine-2-carboxylic acid?
The IUPAC name of 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]piperidine-2-carboxylic acid;piperidine-2-carboxylic acid (CID 158063012) is 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]piperidine-2-carboxylic acid;piperidine-2-carboxylic acid.
What is the SMILES notation for 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]piperidine-2-carboxylic acid;piperidine-2-carboxylic acid?
The canonical SMILES for 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]piperidine-2-carboxylic acid;piperidine-2-carboxylic acid is COc1ccc(Cc2cnc(Cl)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2cnc(N3CCCCC3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1.O=C(O)C1CCCCN1.
What is the InChIKey of 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]piperidine-2-carboxylic acid;piperidine-2-carboxylic acid?
The InChIKey is FKWLZQXGWJJYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O3.C18H13Cl2FN2O.C6H11NO2/c1-32-20-9-8-17(22(26)21(20)16-5-4-6-18(25)12-16)11-15-13-27-24(28-14-15)29-10-3-2-7-19(29)23(30)31;1-24-15-6-5-13(7-11-9-22-18(20)23-10-11)17(21)16(15)12-3-2-4-14(19)8-12;8-6(9)5-3-1-2-4-7-5/h4-6,8-9,12-14,19H,2-3,7,10-11H2,1H3,(H,30,31);2-6,8-10H,7H2,1H3;5,7H,1-4H2,(H,8,9).
What are the key properties of 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]piperidine-2-carboxylic acid;piperidine-2-carboxylic acid?
2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]piperidine-2-carboxylic acid;piperidine-2-carboxylic acid has a molecular weight of 948.29 g/mol, XLogP of 10.38, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]piperidine-2-carboxylic acid;piperidine-2-carboxylic acid is sourced from PubChem (CID 158063012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).