1-[(3-fluorophenyl)methyl]-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-4-carboxamide

C26H35FN4O — CID 23729063

IUPAC1-[(3-fluorophenyl)methyl]-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-4-carboxamide
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)C3CCN(Cc4cccc(F)c4)CC3)cc2)CCN1
InChIInChI=1S/C26H35FN4O/c1-20-17-31(15-12-28-20)18-21-6-8-25(9-7-21)29(2)26(32)23-10-13-30(14-11-23)19-22-4-3-5-24(27)16-22/h3-9,16,20,23,28H,10-15,17-19H2,1-2H3/t20-/m0/s1
InChIKeyPMPMXKFVIUFUSI-FQEVSTJZSA-N
MW438.59 g/mol
LogP3.49
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-4-carboxamide

1-[(3-fluorophenyl)methyl]-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-4-carboxamide (PubChem CID 23729063) has the molecular formula C26H35FN4O and a molecular weight of 438.59 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-4-carboxamide
PubChem CID23729063
Molecular FormulaC26H35FN4O
Molecular Weight438.59 g/mol
Exact Mass438.28
IUPAC Name1-[(3-fluorophenyl)methyl]-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-4-carboxamide
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)C3CCN(Cc4cccc(F)c4)CC3)cc2)CCN1
InChIInChI=1S/C26H35FN4O/c1-20-17-31(15-12-28-20)18-21-6-8-25(9-7-21)29(2)26(32)23-10-13-30(14-11-23)19-22-4-3-5-24(27)16-22/h3-9,16,20,23,28H,10-15,17-19H2,1-2H3/t20-/m0/s1
InChIKeyPMPMXKFVIUFUSI-FQEVSTJZSA-N
XLogP3.49
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-4-carboxamide (CID 23729063) is 1-[(3-fluorophenyl)methyl]-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-4-carboxamide is C[C@H]1CN(Cc2ccc(N(C)C(=O)C3CCN(Cc4cccc(F)c4)CC3)cc2)CCN1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-4-carboxamide?
The InChIKey is PMPMXKFVIUFUSI-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H35FN4O/c1-20-17-31(15-12-28-20)18-21-6-8-25(9-7-21)29(2)26(32)23-10-13-30(14-11-23)19-22-4-3-5-24(27)16-22/h3-9,16,20,23,28H,10-15,17-19H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-[(3-fluorophenyl)methyl]-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-4-carboxamide?
1-[(3-fluorophenyl)methyl]-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-4-carboxamide has a molecular weight of 438.59 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 23729063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).