N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylazocane-1-carboxamide

C28H37FN2O4 — CID 10227917

IUPACN-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylazocane-1-carboxamide
SMILESCOC1(c2cc(F)cc(OCc3ccc(N(C)C(=O)N4CCCCCCC4)cc3)c2)CCOCC1
InChIInChI=1S/C28H37FN2O4/c1-30(27(32)31-14-6-4-3-5-7-15-31)25-10-8-22(9-11-25)21-35-26-19-23(18-24(29)20-26)28(33-2)12-16-34-17-13-28/h8-11,18-20H,3-7,12-17,21H2,1-2H3
InChIKeyJVHTUVIIULABGS-UHFFFAOYSA-N
MW484.61 g/mol
LogP5.88
Rot. Bonds6

About N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylazocane-1-carboxamide

N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylazocane-1-carboxamide (PubChem CID 10227917) has the molecular formula C28H37FN2O4 and a molecular weight of 484.61 g/mol. Its IUPAC name is N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylazocane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylazocane-1-carboxamide
PubChem CID10227917
Molecular FormulaC28H37FN2O4
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC NameN-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylazocane-1-carboxamide
SMILESCOC1(c2cc(F)cc(OCc3ccc(N(C)C(=O)N4CCCCCCC4)cc3)c2)CCOCC1
InChIInChI=1S/C28H37FN2O4/c1-30(27(32)31-14-6-4-3-5-7-15-31)25-10-8-22(9-11-25)21-35-26-19-23(18-24(29)20-26)28(33-2)12-16-34-17-13-28/h8-11,18-20H,3-7,12-17,21H2,1-2H3
InChIKeyJVHTUVIIULABGS-UHFFFAOYSA-N
XLogP5.88
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.61
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2,2-trimethylpropanamide
CID 70104515
3-cyclobutyl-1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methylurea
CID 10275147
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(2-methoxyethyl)-1-methyl-3-propan-2-ylurea
CID 70120567
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-[1-(hydroxymethyl)cyclopentyl]-1-methylurea
CID 10163215
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(1-methoxypropan-2-yl)-1-methylurea
CID 10204851
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methyl-3-pentylurea
CID 70104480
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(furan-2-yl)-1-methylurea
CID 10275962
N-[4-[[3-fluoro-5-(4-hydroxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide
CID 10203762
6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-3-methyl-1,3-benzothiazol-2-one
CID 14985922
2-ethyl-1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]imidazole
CID 18920205
6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinoxalin-2-one
CID 14985923
[6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]quinolin-2-yl]hydrazine
CID 67091055

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylazocane-1-carboxamide?
The IUPAC name of N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylazocane-1-carboxamide (CID 10227917) is N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylazocane-1-carboxamide.
What is the SMILES notation for N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylazocane-1-carboxamide?
The canonical SMILES for N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylazocane-1-carboxamide is COC1(c2cc(F)cc(OCc3ccc(N(C)C(=O)N4CCCCCCC4)cc3)c2)CCOCC1.
What is the InChIKey of N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylazocane-1-carboxamide?
The InChIKey is JVHTUVIIULABGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN2O4/c1-30(27(32)31-14-6-4-3-5-7-15-31)25-10-8-22(9-11-25)21-35-26-19-23(18-24(29)20-26)28(33-2)12-16-34-17-13-28/h8-11,18-20H,3-7,12-17,21H2,1-2H3.
What are the key properties of N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylazocane-1-carboxamide?
N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylazocane-1-carboxamide has a molecular weight of 484.61 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylazocane-1-carboxamide is sourced from PubChem (CID 10227917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).