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

C24H26FN5O2 — CID 134795839

IUPACN-[(3-fluorophenyl)methyl]-1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCOc1ccc(Nc2ccnc(N3CCCC(C(=O)NCc4cccc(F)c4)C3)n2)cc1
InChIInChI=1S/C24H26FN5O2/c1-32-21-9-7-20(8-10-21)28-22-11-12-26-24(29-22)30-13-3-5-18(16-30)23(31)27-15-17-4-2-6-19(25)14-17/h2,4,6-12,14,18H,3,5,13,15-16H2,1H3,(H,27,31)(H,26,28,29)
InChIKeyNJXPFOKFIDHTSN-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.90
Rot. Bonds7

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

N-[(3-fluorophenyl)methyl]-1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 134795839) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID134795839
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC NameN-[(3-fluorophenyl)methyl]-1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCOc1ccc(Nc2ccnc(N3CCCC(C(=O)NCc4cccc(F)c4)C3)n2)cc1
InChIInChI=1S/C24H26FN5O2/c1-32-21-9-7-20(8-10-21)28-22-11-12-26-24(29-22)30-13-3-5-18(16-30)23(31)27-15-17-4-2-6-19(25)14-17/h2,4,6-12,14,18H,3,5,13,15-16H2,1H3,(H,27,31)(H,26,28,29)
InChIKeyNJXPFOKFIDHTSN-UHFFFAOYSA-N
XLogP3.90
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidine-3-carboxamide (CID 134795839) is N-[(3-fluorophenyl)methyl]-1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidine-3-carboxamide is COc1ccc(Nc2ccnc(N3CCCC(C(=O)NCc4cccc(F)c4)C3)n2)cc1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is NJXPFOKFIDHTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2/c1-32-21-9-7-20(8-10-21)28-22-11-12-26-24(29-22)30-13-3-5-18(16-30)23(31)27-15-17-4-2-6-19(25)14-17/h2,4,6-12,14,18H,3,5,13,15-16H2,1H3,(H,27,31)(H,26,28,29).
What are the key properties of N-[(3-fluorophenyl)methyl]-1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidine-3-carboxamide?
N-[(3-fluorophenyl)methyl]-1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 435.50 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 134795839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).