4-fluoro-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methylbenzamide

C25H33FN2O2 — CID 67810784

IUPAC4-fluoro-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methylbenzamide
SMILESCNCc1cc(CCCO)ccc1C1CCC(N(C)C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H33FN2O2/c1-27-17-21-16-18(4-3-15-29)5-14-24(21)19-8-12-23(13-9-19)28(2)25(30)20-6-10-22(26)11-7-20/h5-7,10-11,14,16,19,23,27,29H,3-4,8-9,12-13,15,17H2,1-2H3
InChIKeyMSDUNCQCENMYTC-UHFFFAOYSA-N
MW412.55 g/mol
LogP4.27
Rot. Bonds8

About 4-fluoro-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methylbenzamide

4-fluoro-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methylbenzamide (PubChem CID 67810784) has the molecular formula C25H33FN2O2 and a molecular weight of 412.55 g/mol. Its IUPAC name is 4-fluoro-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methylbenzamide
PubChem CID67810784
Molecular FormulaC25H33FN2O2
Molecular Weight412.55 g/mol
Exact Mass412.25
IUPAC Name4-fluoro-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methylbenzamide
SMILESCNCc1cc(CCCO)ccc1C1CCC(N(C)C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H33FN2O2/c1-27-17-21-16-18(4-3-15-29)5-14-24(21)19-8-12-23(13-9-19)28(2)25(30)20-6-10-22(26)11-7-20/h5-7,10-11,14,16,19,23,27,29H,3-4,8-9,12-13,15,17H2,1-2H3
InChIKeyMSDUNCQCENMYTC-UHFFFAOYSA-N
XLogP4.27
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methylbenzamide?
The IUPAC name of 4-fluoro-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methylbenzamide (CID 67810784) is 4-fluoro-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methylbenzamide.
What is the SMILES notation for 4-fluoro-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methylbenzamide?
The canonical SMILES for 4-fluoro-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methylbenzamide is CNCc1cc(CCCO)ccc1C1CCC(N(C)C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-fluoro-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methylbenzamide?
The InChIKey is MSDUNCQCENMYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O2/c1-27-17-21-16-18(4-3-15-29)5-14-24(21)19-8-12-23(13-9-19)28(2)25(30)20-6-10-22(26)11-7-20/h5-7,10-11,14,16,19,23,27,29H,3-4,8-9,12-13,15,17H2,1-2H3.
What are the key properties of 4-fluoro-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methylbenzamide?
4-fluoro-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methylbenzamide has a molecular weight of 412.55 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methylbenzamide is sourced from PubChem (CID 67810784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).