N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

C36H42FN5O4 — CID 66710480

IUPACN-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILESCOc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(N6CCCC6)cc5)CC4)nc3)CC2)cc1F
InChIInChI=1S/C36H42FN5O4/c1-46-33-11-4-25(22-31(33)37)24-40-18-14-29(15-19-40)39-35(44)28-7-10-32(38-23-28)36(45)42-20-12-27(13-21-42)34(43)26-5-8-30(9-6-26)41-16-2-3-17-41/h4-11,22-23,27,29H,2-3,12-21,24H2,1H3,(H,39,44)
InChIKeyFKPPDDDQZXPHNG-UHFFFAOYSA-N
MW627.76 g/mol
LogP4.96
Rot. Bonds9

About N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 66710480) has the molecular formula C36H42FN5O4 and a molecular weight of 627.76 g/mol. Its IUPAC name is N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
PubChem CID66710480
Molecular FormulaC36H42FN5O4
Molecular Weight627.76 g/mol
Exact Mass627.32
IUPAC NameN-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILESCOc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(N6CCCC6)cc5)CC4)nc3)CC2)cc1F
InChIInChI=1S/C36H42FN5O4/c1-46-33-11-4-25(22-31(33)37)24-40-18-14-29(15-19-40)39-35(44)28-7-10-32(38-23-28)36(45)42-20-12-27(13-21-42)34(43)26-5-8-30(9-6-26)41-16-2-3-17-41/h4-11,22-23,27,29H,2-3,12-21,24H2,1H3,(H,39,44)
InChIKeyFKPPDDDQZXPHNG-UHFFFAOYSA-N
XLogP4.96
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.76
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The IUPAC name of N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (CID 66710480) is N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The canonical SMILES for N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is COc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(N6CCCC6)cc5)CC4)nc3)CC2)cc1F.
What is the InChIKey of N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The InChIKey is FKPPDDDQZXPHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42FN5O4/c1-46-33-11-4-25(22-31(33)37)24-40-18-14-29(15-19-40)39-35(44)28-7-10-32(38-23-28)36(45)42-20-12-27(13-21-42)34(43)26-5-8-30(9-6-26)41-16-2-3-17-41/h4-11,22-23,27,29H,2-3,12-21,24H2,1H3,(H,39,44).
What are the key properties of N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide has a molecular weight of 627.76 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 66710480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).