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

C26H34FN3O2 — CID 56960873

IUPAC4-(4-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)C3CCC(Oc4ccc(F)cc4)CC3)cc2)CCN1
InChIInChI=1S/C26H34FN3O2/c1-19-17-30(16-15-28-19)18-20-3-9-23(10-4-20)29(2)26(31)21-5-11-24(12-6-21)32-25-13-7-22(27)8-14-25/h3-4,7-10,13-14,19,21,24,28H,5-6,11-12,15-18H2,1-2H3/t19-,21?,24?/m0/s1
InChIKeyXSRJNPUCQNDPRR-RNQSCQIESA-N
MW439.58 g/mol
LogP4.22
Rot. Bonds6

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

4-(4-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 56960873) has the molecular formula C26H34FN3O2 and a molecular weight of 439.58 g/mol. Its IUPAC name is 4-(4-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
PubChem CID56960873
Molecular FormulaC26H34FN3O2
Molecular Weight439.58 g/mol
Exact Mass439.26
IUPAC Name4-(4-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)C3CCC(Oc4ccc(F)cc4)CC3)cc2)CCN1
InChIInChI=1S/C26H34FN3O2/c1-19-17-30(16-15-28-19)18-20-3-9-23(10-4-20)29(2)26(31)21-5-11-24(12-6-21)32-25-13-7-22(27)8-14-25/h3-4,7-10,13-14,19,21,24,28H,5-6,11-12,15-18H2,1-2H3/t19-,21?,24?/m0/s1
InChIKeyXSRJNPUCQNDPRR-RNQSCQIESA-N
XLogP4.22
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(4-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide (CID 56960873) is 4-(4-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(4-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(4-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide is C[C@H]1CN(Cc2ccc(N(C)C(=O)C3CCC(Oc4ccc(F)cc4)CC3)cc2)CCN1.
What is the InChIKey of 4-(4-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
The InChIKey is XSRJNPUCQNDPRR-RNQSCQIESA-N. The full InChI is InChI=1S/C26H34FN3O2/c1-19-17-30(16-15-28-19)18-20-3-9-23(10-4-20)29(2)26(31)21-5-11-24(12-6-21)32-25-13-7-22(27)8-14-25/h3-4,7-10,13-14,19,21,24,28H,5-6,11-12,15-18H2,1-2H3/t19-,21?,24?/m0/s1.
What are the key properties of 4-(4-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
4-(4-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 439.58 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 56960873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).