N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide

C32H35FN4O3 — CID 58073533

IUPACN-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide
SMILESCc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(F)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C32H35FN4O3/c1-22-2-6-24(7-3-22)30(38)25-12-18-37(19-13-25)32(40)26-8-11-29(34-20-26)31(39)35-28-14-16-36(17-15-28)21-23-4-9-27(33)10-5-23/h2-11,20,25,28H,12-19,21H2,1H3,(H,35,39)
InChIKeyLNDMBSSQDKPZBK-UHFFFAOYSA-N
MW542.66 g/mol
LogP4.66
Rot. Bonds7

About N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide

N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 58073533) has the molecular formula C32H35FN4O3 and a molecular weight of 542.66 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide
PubChem CID58073533
Molecular FormulaC32H35FN4O3
Molecular Weight542.66 g/mol
Exact Mass542.27
IUPAC NameN-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide
SMILESCc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(F)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C32H35FN4O3/c1-22-2-6-24(7-3-22)30(38)25-12-18-37(19-13-25)32(40)26-8-11-29(34-20-26)31(39)35-28-14-16-36(17-15-28)21-23-4-9-27(33)10-5-23/h2-11,20,25,28H,12-19,21H2,1H3,(H,35,39)
InChIKeyLNDMBSSQDKPZBK-UHFFFAOYSA-N
XLogP4.66
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.66
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide (CID 58073533) is N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide is Cc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(F)cc5)CC4)nc3)CC2)cc1.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is LNDMBSSQDKPZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O3/c1-22-2-6-24(7-3-22)30(38)25-12-18-37(19-13-25)32(40)26-8-11-29(34-20-26)31(39)35-28-14-16-36(17-15-28)21-23-4-9-27(33)10-5-23/h2-11,20,25,28H,12-19,21H2,1H3,(H,35,39).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide?
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 542.66 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 58073533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).