1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine

C44H58FN5O — CID 23633238

IUPAC1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine
SMILESCC1CCCN(c2oc(C(CC3CCC(C(c4ccc(F)cc4)N(C)C)CC3)N3CCN(Cc4ccccc4)CC3)nc2Cc2ccccc2)C1
InChIInChI=1S/C44H58FN5O/c1-33-11-10-24-50(31-33)44-40(29-34-12-6-4-7-13-34)46-43(51-44)41(49-27-25-48(26-28-49)32-36-14-8-5-9-15-36)30-35-16-18-37(19-17-35)42(47(2)3)38-20-22-39(45)23-21-38/h4-9,12-15,20-23,33,35,37,41-42H,10-11,16-19,24-32H2,1-3H3
InChIKeyLTLQFHFKKFALNT-UHFFFAOYSA-N
MW691.98 g/mol
LogP9.00
Rot. Bonds12

About 1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine

1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine (PubChem CID 23633238) has the molecular formula C44H58FN5O and a molecular weight of 691.98 g/mol. Its IUPAC name is 1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine
PubChem CID23633238
Molecular FormulaC44H58FN5O
Molecular Weight691.98 g/mol
Exact Mass691.46
IUPAC Name1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine
SMILESCC1CCCN(c2oc(C(CC3CCC(C(c4ccc(F)cc4)N(C)C)CC3)N3CCN(Cc4ccccc4)CC3)nc2Cc2ccccc2)C1
InChIInChI=1S/C44H58FN5O/c1-33-11-10-24-50(31-33)44-40(29-34-12-6-4-7-13-34)46-43(51-44)41(49-27-25-48(26-28-49)32-36-14-8-5-9-15-36)30-35-16-18-37(19-17-35)42(47(2)3)38-20-22-39(45)23-21-38/h4-9,12-15,20-23,33,35,37,41-42H,10-11,16-19,24-32H2,1-3H3
InChIKeyLTLQFHFKKFALNT-UHFFFAOYSA-N
XLogP9.00
TPSA38.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.98
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine (CID 23633238) is 1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine is CC1CCCN(c2oc(C(CC3CCC(C(c4ccc(F)cc4)N(C)C)CC3)N3CCN(Cc4ccccc4)CC3)nc2Cc2ccccc2)C1.
What is the InChIKey of 1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine?
The InChIKey is LTLQFHFKKFALNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58FN5O/c1-33-11-10-24-50(31-33)44-40(29-34-12-6-4-7-13-34)46-43(51-44)41(49-27-25-48(26-28-49)32-36-14-8-5-9-15-36)30-35-16-18-37(19-17-35)42(47(2)3)38-20-22-39(45)23-21-38/h4-9,12-15,20-23,33,35,37,41-42H,10-11,16-19,24-32H2,1-3H3.
What are the key properties of 1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine?
1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine has a molecular weight of 691.98 g/mol, XLogP of 9.00, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine is sourced from PubChem (CID 23633238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).