N-[1-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-methylaniline

C40H51FN4O — CID 23633237

IUPACN-[1-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-methylaniline
SMILESCC1CCCN(c2oc(C(CC3CCC(C(c4ccc(F)cc4)N(C)C)CC3)N(C)c3ccccc3)nc2Cc2ccccc2)C1
InChIInChI=1S/C40H51FN4O/c1-29-12-11-25-45(28-29)40-36(26-30-13-7-5-8-14-30)42-39(46-40)37(44(4)35-15-9-6-10-16-35)27-31-17-19-32(20-18-31)38(43(2)3)33-21-23-34(41)24-22-33/h5-10,13-16,21-24,29,31-32,37-38H,11-12,17-20,25-28H2,1-4H3
InChIKeyOTEYOWYZDPOJAM-UHFFFAOYSA-N
MW622.87 g/mol
LogP9.32
Rot. Bonds11

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

N-[1-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-methylaniline (PubChem CID 23633237) has the molecular formula C40H51FN4O and a molecular weight of 622.87 g/mol. Its IUPAC name is N-[1-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-methylaniline.

Molecular Properties

Compound NameN-[1-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-methylaniline
PubChem CID23633237
Molecular FormulaC40H51FN4O
Molecular Weight622.87 g/mol
Exact Mass622.40
IUPAC NameN-[1-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-methylaniline
SMILESCC1CCCN(c2oc(C(CC3CCC(C(c4ccc(F)cc4)N(C)C)CC3)N(C)c3ccccc3)nc2Cc2ccccc2)C1
InChIInChI=1S/C40H51FN4O/c1-29-12-11-25-45(28-29)40-36(26-30-13-7-5-8-14-30)42-39(46-40)37(44(4)35-15-9-6-10-16-35)27-31-17-19-32(20-18-31)38(43(2)3)33-21-23-34(41)24-22-33/h5-10,13-16,21-24,29,31-32,37-38H,11-12,17-20,25-28H2,1-4H3
InChIKeyOTEYOWYZDPOJAM-UHFFFAOYSA-N
XLogP9.32
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.87
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-methylaniline?
The IUPAC name of N-[1-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-methylaniline (CID 23633237) is N-[1-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-methylaniline.
What is the SMILES notation for N-[1-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-methylaniline?
The canonical SMILES for N-[1-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-methylaniline is CC1CCCN(c2oc(C(CC3CCC(C(c4ccc(F)cc4)N(C)C)CC3)N(C)c3ccccc3)nc2Cc2ccccc2)C1.
What is the InChIKey of N-[1-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-methylaniline?
The InChIKey is OTEYOWYZDPOJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51FN4O/c1-29-12-11-25-45(28-29)40-36(26-30-13-7-5-8-14-30)42-39(46-40)37(44(4)35-15-9-6-10-16-35)27-31-17-19-32(20-18-31)38(43(2)3)33-21-23-34(41)24-22-33/h5-10,13-16,21-24,29,31-32,37-38H,11-12,17-20,25-28H2,1-4H3.
What are the key properties of N-[1-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-methylaniline?
N-[1-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-methylaniline has a molecular weight of 622.87 g/mol, XLogP of 9.32, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-methylaniline is sourced from PubChem (CID 23633237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).