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

C32H34F2N4O4 — CID 66710605

IUPAC5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
SMILESCOc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(F)c(F)c5)CC4)cn3)CC2)cc1
InChIInChI=1S/C32H34F2N4O4/c1-42-26-6-2-21(3-7-26)20-37-14-12-25(13-15-37)36-31(40)29-9-5-24(19-35-29)32(41)38-16-10-22(11-17-38)30(39)23-4-8-27(33)28(34)18-23/h2-9,18-19,22,25H,10-17,20H2,1H3,(H,36,40)
InChIKeyNJOONPNZPKPCKC-UHFFFAOYSA-N
MW576.64 g/mol
LogP4.50
Rot. Bonds8

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

5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide (PubChem CID 66710605) has the molecular formula C32H34F2N4O4 and a molecular weight of 576.64 g/mol. Its IUPAC name is 5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
PubChem CID66710605
Molecular FormulaC32H34F2N4O4
Molecular Weight576.64 g/mol
Exact Mass576.25
IUPAC Name5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
SMILESCOc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(F)c(F)c5)CC4)cn3)CC2)cc1
InChIInChI=1S/C32H34F2N4O4/c1-42-26-6-2-21(3-7-26)20-37-14-12-25(13-15-37)36-31(40)29-9-5-24(19-35-29)32(41)38-16-10-22(11-17-38)30(39)23-4-8-27(33)28(34)18-23/h2-9,18-19,22,25H,10-17,20H2,1H3,(H,36,40)
InChIKeyNJOONPNZPKPCKC-UHFFFAOYSA-N
XLogP4.50
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.64
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
The IUPAC name of 5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide (CID 66710605) is 5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide is COc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(F)c(F)c5)CC4)cn3)CC2)cc1.
What is the InChIKey of 5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
The InChIKey is NJOONPNZPKPCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N4O4/c1-42-26-6-2-21(3-7-26)20-37-14-12-25(13-15-37)36-31(40)29-9-5-24(19-35-29)32(41)38-16-10-22(11-17-38)30(39)23-4-8-27(33)28(34)18-23/h2-9,18-19,22,25H,10-17,20H2,1H3,(H,36,40).
What are the key properties of 5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide has a molecular weight of 576.64 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 66710605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).