N-[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide

C31H35F2N5O2 — CID 56654781

IUPACN-[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESCc1cc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)CC2)ccc1F
InChIInChI=1S/C31H35F2N5O2/c1-22-18-24(4-8-28(22)33)21-36-12-10-27(11-13-36)35-30(39)29-9-5-25(19-34-29)31(40)38-16-14-37(15-17-38)20-23-2-6-26(32)7-3-23/h2-9,18-19,27H,10-17,20-21H2,1H3,(H,35,39)
InChIKeyMYKBCPMYGPOKII-UHFFFAOYSA-N
MW547.65 g/mol
LogP4.02
Rot. Bonds7

About N-[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide

N-[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 56654781) has the molecular formula C31H35F2N5O2 and a molecular weight of 547.65 g/mol. Its IUPAC name is N-[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
PubChem CID56654781
Molecular FormulaC31H35F2N5O2
Molecular Weight547.65 g/mol
Exact Mass547.28
IUPAC NameN-[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESCc1cc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)CC2)ccc1F
InChIInChI=1S/C31H35F2N5O2/c1-22-18-24(4-8-28(22)33)21-36-12-10-27(11-13-36)35-30(39)29-9-5-25(19-34-29)31(40)38-16-14-37(15-17-38)20-23-2-6-26(32)7-3-23/h2-9,18-19,27H,10-17,20-21H2,1H3,(H,35,39)
InChIKeyMYKBCPMYGPOKII-UHFFFAOYSA-N
XLogP4.02
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The IUPAC name of N-[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide (CID 56654781) is N-[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide is Cc1cc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)CC2)ccc1F.
What is the InChIKey of N-[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is MYKBCPMYGPOKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N5O2/c1-22-18-24(4-8-28(22)33)21-36-12-10-27(11-13-36)35-30(39)29-9-5-25(19-34-29)31(40)38-16-14-37(15-17-38)20-23-2-6-26(32)7-3-23/h2-9,18-19,27H,10-17,20-21H2,1H3,(H,35,39).
What are the key properties of N-[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
N-[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 547.65 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 56654781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).