5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-[(4-methoxyphenyl)methyl]cyclohexyl]pyridine-2-carboxamide

C32H37FN4O3 — CID 58073262

IUPAC5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-[(4-methoxyphenyl)methyl]cyclohexyl]pyridine-2-carboxamide
SMILESCOc1ccc(CC2CCC(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C32H37FN4O3/c1-40-29-13-6-24(7-14-29)20-23-4-11-28(12-5-23)35-31(38)30-15-8-26(21-34-30)32(39)37-18-16-36(17-19-37)22-25-2-9-27(33)10-3-25/h2-3,6-10,13-15,21,23,28H,4-5,11-12,16-20,22H2,1H3,(H,35,38)
InChIKeyJINWVOWDQOOBDT-UHFFFAOYSA-N
MW544.67 g/mol
LogP4.72
Rot. Bonds8

About 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-[(4-methoxyphenyl)methyl]cyclohexyl]pyridine-2-carboxamide

5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-[(4-methoxyphenyl)methyl]cyclohexyl]pyridine-2-carboxamide (PubChem CID 58073262) has the molecular formula C32H37FN4O3 and a molecular weight of 544.67 g/mol. Its IUPAC name is 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-[(4-methoxyphenyl)methyl]cyclohexyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-[(4-methoxyphenyl)methyl]cyclohexyl]pyridine-2-carboxamide
PubChem CID58073262
Molecular FormulaC32H37FN4O3
Molecular Weight544.67 g/mol
Exact Mass544.28
IUPAC Name5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-[(4-methoxyphenyl)methyl]cyclohexyl]pyridine-2-carboxamide
SMILESCOc1ccc(CC2CCC(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C32H37FN4O3/c1-40-29-13-6-24(7-14-29)20-23-4-11-28(12-5-23)35-31(38)30-15-8-26(21-34-30)32(39)37-18-16-36(17-19-37)22-25-2-9-27(33)10-3-25/h2-3,6-10,13-15,21,23,28H,4-5,11-12,16-20,22H2,1H3,(H,35,38)
InChIKeyJINWVOWDQOOBDT-UHFFFAOYSA-N
XLogP4.72
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.67
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 122707126
CID 122707126
CID 44427818
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CID 44511934
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CID 59190402
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CID 66710649
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CID 68187495
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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-[(4-methoxyphenyl)methyl]cyclohexyl]pyridine-2-carboxamide?
The IUPAC name of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-[(4-methoxyphenyl)methyl]cyclohexyl]pyridine-2-carboxamide (CID 58073262) is 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-[(4-methoxyphenyl)methyl]cyclohexyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-[(4-methoxyphenyl)methyl]cyclohexyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-[(4-methoxyphenyl)methyl]cyclohexyl]pyridine-2-carboxamide is COc1ccc(CC2CCC(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)CC2)cc1.
What is the InChIKey of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-[(4-methoxyphenyl)methyl]cyclohexyl]pyridine-2-carboxamide?
The InChIKey is JINWVOWDQOOBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O3/c1-40-29-13-6-24(7-14-29)20-23-4-11-28(12-5-23)35-31(38)30-15-8-26(21-34-30)32(39)37-18-16-36(17-19-37)22-25-2-9-27(33)10-3-25/h2-3,6-10,13-15,21,23,28H,4-5,11-12,16-20,22H2,1H3,(H,35,38).
What are the key properties of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-[(4-methoxyphenyl)methyl]cyclohexyl]pyridine-2-carboxamide?
5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-[(4-methoxyphenyl)methyl]cyclohexyl]pyridine-2-carboxamide has a molecular weight of 544.67 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-[(4-methoxyphenyl)methyl]cyclohexyl]pyridine-2-carboxamide is sourced from PubChem (CID 58073262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).