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

C27H36FN3O2 — CID 56960874

IUPAC4-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
SMILESCc1cc(N(C)C(=O)C2CCC(Oc3ccc(F)cc3)CC2)ccc1CN1CCN[C@@H](C)C1
InChIInChI=1S/C27H36FN3O2/c1-19-16-24(9-4-22(19)18-31-15-14-29-20(2)17-31)30(3)27(32)21-5-10-25(11-6-21)33-26-12-7-23(28)8-13-26/h4,7-9,12-13,16,20-21,25,29H,5-6,10-11,14-15,17-18H2,1-3H3/t20-,21?,25?/m0/s1
InChIKeyGJHNTJDKWVLGHO-LQAIBEDLSA-N
MW453.60 g/mol
LogP4.53
Rot. Bonds6

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

4-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 56960874) has the molecular formula C27H36FN3O2 and a molecular weight of 453.60 g/mol. Its IUPAC name is 4-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
PubChem CID56960874
Molecular FormulaC27H36FN3O2
Molecular Weight453.60 g/mol
Exact Mass453.28
IUPAC Name4-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
SMILESCc1cc(N(C)C(=O)C2CCC(Oc3ccc(F)cc3)CC2)ccc1CN1CCN[C@@H](C)C1
InChIInChI=1S/C27H36FN3O2/c1-19-16-24(9-4-22(19)18-31-15-14-29-20(2)17-31)30(3)27(32)21-5-10-25(11-6-21)33-26-12-7-23(28)8-13-26/h4,7-9,12-13,16,20-21,25,29H,5-6,10-11,14-15,17-18H2,1-3H3/t20-,21?,25?/m0/s1
InChIKeyGJHNTJDKWVLGHO-LQAIBEDLSA-N
XLogP4.53
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.60
LogP ≤ 54.53
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-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide (CID 56960874) is 4-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide is Cc1cc(N(C)C(=O)C2CCC(Oc3ccc(F)cc3)CC2)ccc1CN1CCN[C@@H](C)C1.
What is the InChIKey of 4-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
The InChIKey is GJHNTJDKWVLGHO-LQAIBEDLSA-N. The full InChI is InChI=1S/C27H36FN3O2/c1-19-16-24(9-4-22(19)18-31-15-14-29-20(2)17-31)30(3)27(32)21-5-10-25(11-6-21)33-26-12-7-23(28)8-13-26/h4,7-9,12-13,16,20-21,25,29H,5-6,10-11,14-15,17-18H2,1-3H3/t20-,21?,25?/m0/s1.
What are the key properties of 4-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
4-(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 4.53, 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-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 56960874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).