N-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperazine-1-carboxamide

C29H31FN8O2 — CID 15887021

IUPACN-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1)N1CCNCC1
InChIInChI=1S/C29H31FN8O2/c30-21-6-4-20(5-7-21)26-27(38(19-34-26)23-8-11-31-12-9-23)25-10-13-33-28(36-25)40-24-3-1-2-22(18-24)35-29(39)37-16-14-32-15-17-37/h1-7,10,13,18-19,23,31-32H,8-9,11-12,14-17H2,(H,35,39)
InChIKeyDLLNUQJIIOYINX-UHFFFAOYSA-N
MW542.62 g/mol
LogP4.30
Rot. Bonds6

About N-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperazine-1-carboxamide

N-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperazine-1-carboxamide (PubChem CID 15887021) has the molecular formula C29H31FN8O2 and a molecular weight of 542.62 g/mol. Its IUPAC name is N-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperazine-1-carboxamide
PubChem CID15887021
Molecular FormulaC29H31FN8O2
Molecular Weight542.62 g/mol
Exact Mass542.26
IUPAC NameN-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1)N1CCNCC1
InChIInChI=1S/C29H31FN8O2/c30-21-6-4-20(5-7-21)26-27(38(19-34-26)23-8-11-31-12-9-23)25-10-13-33-28(36-25)40-24-3-1-2-22(18-24)35-29(39)37-16-14-32-15-17-37/h1-7,10,13,18-19,23,31-32H,8-9,11-12,14-17H2,(H,35,39)
InChIKeyDLLNUQJIIOYINX-UHFFFAOYSA-N
XLogP4.30
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.62
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperazine-1-carboxamide?
The IUPAC name of N-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperazine-1-carboxamide (CID 15887021) is N-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperazine-1-carboxamide is O=C(Nc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1)N1CCNCC1.
What is the InChIKey of N-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperazine-1-carboxamide?
The InChIKey is DLLNUQJIIOYINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN8O2/c30-21-6-4-20(5-7-21)26-27(38(19-34-26)23-8-11-31-12-9-23)25-10-13-33-28(36-25)40-24-3-1-2-22(18-24)35-29(39)37-16-14-32-15-17-37/h1-7,10,13,18-19,23,31-32H,8-9,11-12,14-17H2,(H,35,39).
What are the key properties of N-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperazine-1-carboxamide?
N-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperazine-1-carboxamide has a molecular weight of 542.62 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperazine-1-carboxamide is sourced from PubChem (CID 15887021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).