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

C23H22ClFN4O — CID 95069935

IUPAC(3R)-N-(3-chloro-4-methylphenyl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CCCN(c3ccnc(-c4cccc(F)c4)n3)C2)cc1Cl
InChIInChI=1S/C23H22ClFN4O/c1-15-7-8-19(13-20(15)24)27-23(30)17-5-3-11-29(14-17)21-9-10-26-22(28-21)16-4-2-6-18(25)12-16/h2,4,6-10,12-13,17H,3,5,11,14H2,1H3,(H,27,30)/t17-/m1/s1
InChIKeyWGTVWKQOQLPBCI-QGZVFWFLSA-N
MW424.91 g/mol
LogP5.10
Rot. Bonds4

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

(3R)-N-(3-chloro-4-methylphenyl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 95069935) has the molecular formula C23H22ClFN4O and a molecular weight of 424.91 g/mol. Its IUPAC name is (3R)-N-(3-chloro-4-methylphenyl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3-chloro-4-methylphenyl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID95069935
Molecular FormulaC23H22ClFN4O
Molecular Weight424.91 g/mol
Exact Mass424.15
IUPAC Name(3R)-N-(3-chloro-4-methylphenyl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CCCN(c3ccnc(-c4cccc(F)c4)n3)C2)cc1Cl
InChIInChI=1S/C23H22ClFN4O/c1-15-7-8-19(13-20(15)24)27-23(30)17-5-3-11-29(14-17)21-9-10-26-22(28-21)16-4-2-6-18(25)12-16/h2,4,6-10,12-13,17H,3,5,11,14H2,1H3,(H,27,30)/t17-/m1/s1
InChIKeyWGTVWKQOQLPBCI-QGZVFWFLSA-N
XLogP5.10
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.91
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95069932
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
N-(3-chloro-4-methoxyphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53071336
(3R)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 95069941
(3R)-N-benzyl-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95055768
(3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
CID 95069950
(3S)-N-(3-chloro-4-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085857
1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-(4-phenylbutan-2-yl)piperidine-3-carboxamide
CID 53071413
(3S)-N-(3-chloro-4-methylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 1452692
N-[(4-bromophenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53006582
(3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide
CID 95069972

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-chloro-4-methylphenyl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-(3-chloro-4-methylphenyl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide (CID 95069935) is (3R)-N-(3-chloro-4-methylphenyl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(3-chloro-4-methylphenyl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(3-chloro-4-methylphenyl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@@H]2CCCN(c3ccnc(-c4cccc(F)c4)n3)C2)cc1Cl.
What is the InChIKey of (3R)-N-(3-chloro-4-methylphenyl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is WGTVWKQOQLPBCI-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22ClFN4O/c1-15-7-8-19(13-20(15)24)27-23(30)17-5-3-11-29(14-17)21-9-10-26-22(28-21)16-4-2-6-18(25)12-16/h2,4,6-10,12-13,17H,3,5,11,14H2,1H3,(H,27,30)/t17-/m1/s1.
What are the key properties of (3R)-N-(3-chloro-4-methylphenyl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
(3R)-N-(3-chloro-4-methylphenyl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 424.91 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-chloro-4-methylphenyl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 95069935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).