N-(3-chloro-4-methoxyphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide

C23H22ClFN4O2 — CID 53071336

IUPACN-(3-chloro-4-methoxyphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN(c3ccnc(-c4ccc(F)cc4)n3)C2)cc1Cl
InChIInChI=1S/C23H22ClFN4O2/c1-31-20-9-8-18(13-19(20)24)27-23(30)16-3-2-12-29(14-16)21-10-11-26-22(28-21)15-4-6-17(25)7-5-15/h4-11,13,16H,2-3,12,14H2,1H3,(H,27,30)
InChIKeyRQXHDOKYCRZHIE-UHFFFAOYSA-N
MW440.91 g/mol
LogP4.80
Rot. Bonds5

About N-(3-chloro-4-methoxyphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide

N-(3-chloro-4-methoxyphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 53071336) has the molecular formula C23H22ClFN4O2 and a molecular weight of 440.91 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID53071336
Molecular FormulaC23H22ClFN4O2
Molecular Weight440.91 g/mol
Exact Mass440.14
IUPAC NameN-(3-chloro-4-methoxyphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN(c3ccnc(-c4ccc(F)cc4)n3)C2)cc1Cl
InChIInChI=1S/C23H22ClFN4O2/c1-31-20-9-8-18(13-19(20)24)27-23(30)16-3-2-12-29(14-16)21-10-11-26-22(28-21)15-4-6-17(25)7-5-15/h4-11,13,16H,2-3,12,14H2,1H3,(H,27,30)
InChIKeyRQXHDOKYCRZHIE-UHFFFAOYSA-N
XLogP4.80
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluorophenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53033873
(3R)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 95055736
(3R)-N-(3-chloro-4-methylphenyl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95069935
(3R)-N-(4-butylphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95069805
(3R)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 95069941
N-butan-2-yl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53006551
(3R)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 93065800
(3R)-N-[(2-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95069851
(3S)-N-butyl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 93065789
(3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 39313401
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 98296000
N-(3-chloro-4-methoxyphenyl)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53170445

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide (CID 53071336) is N-(3-chloro-4-methoxyphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide is COc1ccc(NC(=O)C2CCCN(c3ccnc(-c4ccc(F)cc4)n3)C2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is RQXHDOKYCRZHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O2/c1-31-20-9-8-18(13-19(20)24)27-23(30)16-3-2-12-29(14-16)21-10-11-26-22(28-21)15-4-6-17(25)7-5-15/h4-11,13,16H,2-3,12,14H2,1H3,(H,27,30).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
N-(3-chloro-4-methoxyphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 440.91 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 53071336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).