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

C30H33ClFN5O2 — CID 56654782

IUPACN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C30H33ClFN5O2/c31-25-6-1-22(2-7-25)20-35-13-11-27(12-14-35)34-29(38)28-10-5-24(19-33-28)30(39)37-17-15-36(16-18-37)21-23-3-8-26(32)9-4-23/h1-10,19,27H,11-18,20-21H2,(H,34,38)
InChIKeyBORCORLFDUVXFQ-UHFFFAOYSA-N
MW550.08 g/mol
LogP4.23
Rot. Bonds7

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

N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 56654782) has the molecular formula C30H33ClFN5O2 and a molecular weight of 550.08 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
PubChem CID56654782
Molecular FormulaC30H33ClFN5O2
Molecular Weight550.08 g/mol
Exact Mass549.23
IUPAC NameN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C30H33ClFN5O2/c31-25-6-1-22(2-7-25)20-35-13-11-27(12-14-35)34-29(38)28-10-5-24(19-33-28)30(39)37-17-15-36(16-18-37)21-23-3-8-26(32)9-4-23/h1-10,19,27H,11-18,20-21H2,(H,34,38)
InChIKeyBORCORLFDUVXFQ-UHFFFAOYSA-N
XLogP4.23
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.08
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide (CID 56654782) is N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide is O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is BORCORLFDUVXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN5O2/c31-25-6-1-22(2-7-25)20-35-13-11-27(12-14-35)34-29(38)28-10-5-24(19-33-28)30(39)37-17-15-36(16-18-37)21-23-3-8-26(32)9-4-23/h1-10,19,27H,11-18,20-21H2,(H,34,38).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 550.08 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 56654782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).