2-[3-(aminomethyl)cyclohexyl]-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]acetamide

C22H24F3N3OS — CID 139362606

IUPAC2-[3-(aminomethyl)cyclohexyl]-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]acetamide
SMILESNCC1CCCC(CC(=O)Nc2cc(C(F)(F)F)cc3c2Nc2ccccc2S3)C1
InChIInChI=1S/C22H24F3N3OS/c23-22(24,25)15-10-17(27-20(29)9-13-4-3-5-14(8-13)12-26)21-19(11-15)30-18-7-2-1-6-16(18)28-21/h1-2,6-7,10-11,13-14,28H,3-5,8-9,12,26H2,(H,27,29)
InChIKeyJPAJWBHCGYHPNU-UHFFFAOYSA-N
MW435.52 g/mol
LogP6.01
Rot. Bonds4

About 2-[3-(aminomethyl)cyclohexyl]-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]acetamide

2-[3-(aminomethyl)cyclohexyl]-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]acetamide (PubChem CID 139362606) has the molecular formula C22H24F3N3OS and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-[3-(aminomethyl)cyclohexyl]-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)cyclohexyl]-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]acetamide
PubChem CID139362606
Molecular FormulaC22H24F3N3OS
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC Name2-[3-(aminomethyl)cyclohexyl]-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]acetamide
SMILESNCC1CCCC(CC(=O)Nc2cc(C(F)(F)F)cc3c2Nc2ccccc2S3)C1
InChIInChI=1S/C22H24F3N3OS/c23-22(24,25)15-10-17(27-20(29)9-13-4-3-5-14(8-13)12-26)21-19(11-15)30-18-7-2-1-6-16(18)28-21/h1-2,6-7,10-11,13-14,28H,3-5,8-9,12,26H2,(H,27,29)
InChIKeyJPAJWBHCGYHPNU-UHFFFAOYSA-N
XLogP6.01
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)cyclohexyl]-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]acetamide?
The IUPAC name of 2-[3-(aminomethyl)cyclohexyl]-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]acetamide (CID 139362606) is 2-[3-(aminomethyl)cyclohexyl]-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]acetamide.
What is the SMILES notation for 2-[3-(aminomethyl)cyclohexyl]-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]acetamide?
The canonical SMILES for 2-[3-(aminomethyl)cyclohexyl]-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]acetamide is NCC1CCCC(CC(=O)Nc2cc(C(F)(F)F)cc3c2Nc2ccccc2S3)C1.
What is the InChIKey of 2-[3-(aminomethyl)cyclohexyl]-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]acetamide?
The InChIKey is JPAJWBHCGYHPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3OS/c23-22(24,25)15-10-17(27-20(29)9-13-4-3-5-14(8-13)12-26)21-19(11-15)30-18-7-2-1-6-16(18)28-21/h1-2,6-7,10-11,13-14,28H,3-5,8-9,12,26H2,(H,27,29).
What are the key properties of 2-[3-(aminomethyl)cyclohexyl]-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]acetamide?
2-[3-(aminomethyl)cyclohexyl]-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]acetamide has a molecular weight of 435.52 g/mol, XLogP of 6.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)cyclohexyl]-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]acetamide is sourced from PubChem (CID 139362606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).