1-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide

C27H36FN3O2 — CID 174763431

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

1-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 174763431) has the molecular formula C27H36FN3O2 and a molecular weight of 453.60 g/mol. Its IUPAC name is 1-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
• PubChem CID: 174763431
• Molecular Formula: C27H36FN3O2
• Molecular Weight: 453.60 g/mol
• Exact Mass: 453.28
• IUPAC Name: 1-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
• SMILES: Cc1cc(N(C)C(=O)C2(Oc3ccc(F)cc3)CCCCC2)ccc1CN1CCN[C@@H](C)C1
• InChI: InChI=1S/C27H36FN3O2/c1-20-17-24(10-7-22(20)19-31-16-15-29-21(2)18-31)30(3)26(32)27(13-5-4-6-14-27)33-25-11-8-23(28)9-12-25/h7-12,17,21,29H,4-6,13-16,18-19H2,1-3H3/t21-/m0/s1
• InChIKey: QYNUKMWGGIOTDC-NRFANRHFSA-N
• XLogP: 4.67
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.60
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?

The IUPAC name of 1-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide (CID 174763431) is 1-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 1-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?

The canonical SMILES for 1-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide is Cc1cc(N(C)C(=O)C2(Oc3ccc(F)cc3)CCCCC2)ccc1CN1CCN[C@@H](C)C1.

What is the InChIKey of 1-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?

The InChIKey is QYNUKMWGGIOTDC-NRFANRHFSA-N. The full InChI is InChI=1S/C27H36FN3O2/c1-20-17-24(10-7-22(20)19-31-16-15-29-21(2)18-31)30(3)26(32)27(13-5-4-6-14-27)33-25-11-8-23(28)9-12-25/h7-12,17,21,29H,4-6,13-16,18-19H2,1-3H3/t21-/m0/s1.

What are the key properties of 1-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?

1-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 453.60 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 174763431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).