(3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide

C26H29FN4O2 — CID 95069972

IUPAC(3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCCCOc1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(-c4cccc(F)c4)n3)C2)cc1
InChIInChI=1S/C26H29FN4O2/c1-2-15-33-23-10-8-19(9-11-23)17-29-26(32)21-6-4-14-31(18-21)24-12-13-28-25(30-24)20-5-3-7-22(27)16-20/h3,5,7-13,16,21H,2,4,6,14-15,17-18H2,1H3,(H,29,32)/t21-/m0/s1
InChIKeyIRJPMCIBFRBZBY-NRFANRHFSA-N
MW448.54 g/mol
LogP4.60
Rot. Bonds8

About (3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide

(3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide (PubChem CID 95069972) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is (3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide
PubChem CID95069972
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name(3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCCCOc1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(-c4cccc(F)c4)n3)C2)cc1
InChIInChI=1S/C26H29FN4O2/c1-2-15-33-23-10-8-19(9-11-23)17-29-26(32)21-6-4-14-31(18-21)24-12-13-28-25(30-24)20-5-3-7-22(27)16-20/h3,5,7-13,16,21H,2,4,6,14-15,17-18H2,1H3,(H,29,32)/t21-/m0/s1
InChIKeyIRJPMCIBFRBZBY-NRFANRHFSA-N
XLogP4.60
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-benzyl-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95055768
N-[(4-bromophenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53006582
N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53071409
N-[(4-methoxyphenyl)methyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 53071449
N-benzyl-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 53033911
(3R)-N-[(4-fluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95055755
(3S)-1-(6-phenylpyridazin-3-yl)-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide
CID 93055655
1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-(4-phenylbutan-2-yl)piperidine-3-carboxamide
CID 53071413
(3S)-N-[(4-bromophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 93065835
(3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
CID 95069950
(3R)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 95069941
(3S)-N-butyl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 93065789

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide (CID 95069972) is (3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide is CCCOc1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(-c4cccc(F)c4)n3)C2)cc1.
What is the InChIKey of (3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is IRJPMCIBFRBZBY-NRFANRHFSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-2-15-33-23-10-8-19(9-11-23)17-29-26(32)21-6-4-14-31(18-21)24-12-13-28-25(30-24)20-5-3-7-22(27)16-20/h3,5,7-13,16,21H,2,4,6,14-15,17-18H2,1H3,(H,29,32)/t21-/m0/s1.
What are the key properties of (3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 95069972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).