N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide

C31H34F2N4O3 — CID 58073179

IUPACN-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide
SMILESCc1ccc(OC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5cc(F)cc(F)c5)CC4)nc3)CC2)cc1
InChIInChI=1S/C31H34F2N4O3/c1-21-2-5-27(6-3-21)40-28-10-14-37(15-11-28)31(39)23-4-7-29(34-19-23)30(38)35-26-8-12-36(13-9-26)20-22-16-24(32)18-25(33)17-22/h2-7,16-19,26,28H,8-15,20H2,1H3,(H,35,38)
InChIKeyHDGCNHRJTDVRSF-UHFFFAOYSA-N
MW548.63 g/mol
LogP4.75
Rot. Bonds7

About N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide

N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 58073179) has the molecular formula C31H34F2N4O3 and a molecular weight of 548.63 g/mol. Its IUPAC name is N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide
PubChem CID58073179
Molecular FormulaC31H34F2N4O3
Molecular Weight548.63 g/mol
Exact Mass548.26
IUPAC NameN-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide
SMILESCc1ccc(OC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5cc(F)cc(F)c5)CC4)nc3)CC2)cc1
InChIInChI=1S/C31H34F2N4O3/c1-21-2-5-27(6-3-21)40-28-10-14-37(15-11-28)31(39)23-4-7-29(34-19-23)30(38)35-26-8-12-36(13-9-26)20-22-16-24(32)18-25(33)17-22/h2-7,16-19,26,28H,8-15,20H2,1H3,(H,35,38)
InChIKeyHDGCNHRJTDVRSF-UHFFFAOYSA-N
XLogP4.75
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide?
The IUPAC name of N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide (CID 58073179) is N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide is Cc1ccc(OC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5cc(F)cc(F)c5)CC4)nc3)CC2)cc1.
What is the InChIKey of N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is HDGCNHRJTDVRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N4O3/c1-21-2-5-27(6-3-21)40-28-10-14-37(15-11-28)31(39)23-4-7-29(34-19-23)30(38)35-26-8-12-36(13-9-26)20-22-16-24(32)18-25(33)17-22/h2-7,16-19,26,28H,8-15,20H2,1H3,(H,35,38).
What are the key properties of N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide?
N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 548.63 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 58073179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).