3-amino-N-[7-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide

C26H31F3N4OS — CID 139346767

IUPAC3-amino-N-[7-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide
SMILESCC1CCCN(c2ccc3c(c2)Sc2cc(C(F)(F)F)cc(NC(=O)C4CCCC(N)C4)c2N3)C1
InChIInChI=1S/C26H31F3N4OS/c1-15-4-3-9-33(14-15)19-7-8-20-22(13-19)35-23-12-17(26(27,28)29)11-21(24(23)31-20)32-25(34)16-5-2-6-18(30)10-16/h7-8,11-13,15-16,18,31H,2-6,9-10,14,30H2,1H3,(H,32,34)
InChIKeyMDZFVPQUFYOMMB-UHFFFAOYSA-N
MW504.62 g/mol
LogP6.61
Rot. Bonds3

About 3-amino-N-[7-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide

3-amino-N-[7-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide (PubChem CID 139346767) has the molecular formula C26H31F3N4OS and a molecular weight of 504.62 g/mol. Its IUPAC name is 3-amino-N-[7-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-amino-N-[7-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide
PubChem CID139346767
Molecular FormulaC26H31F3N4OS
Molecular Weight504.62 g/mol
Exact Mass504.22
IUPAC Name3-amino-N-[7-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide
SMILESCC1CCCN(c2ccc3c(c2)Sc2cc(C(F)(F)F)cc(NC(=O)C4CCCC(N)C4)c2N3)C1
InChIInChI=1S/C26H31F3N4OS/c1-15-4-3-9-33(14-15)19-7-8-20-22(13-19)35-23-12-17(26(27,28)29)11-21(24(23)31-20)32-25(34)16-5-2-6-18(30)10-16/h7-8,11-13,15-16,18,31H,2-6,9-10,14,30H2,1H3,(H,32,34)
InChIKeyMDZFVPQUFYOMMB-UHFFFAOYSA-N
XLogP6.61
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[7-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide?
The IUPAC name of 3-amino-N-[7-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide (CID 139346767) is 3-amino-N-[7-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 3-amino-N-[7-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 3-amino-N-[7-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide is CC1CCCN(c2ccc3c(c2)Sc2cc(C(F)(F)F)cc(NC(=O)C4CCCC(N)C4)c2N3)C1.
What is the InChIKey of 3-amino-N-[7-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide?
The InChIKey is MDZFVPQUFYOMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4OS/c1-15-4-3-9-33(14-15)19-7-8-20-22(13-19)35-23-12-17(26(27,28)29)11-21(24(23)31-20)32-25(34)16-5-2-6-18(30)10-16/h7-8,11-13,15-16,18,31H,2-6,9-10,14,30H2,1H3,(H,32,34).
What are the key properties of 3-amino-N-[7-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide?
3-amino-N-[7-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide has a molecular weight of 504.62 g/mol, XLogP of 6.61, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[7-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 139346767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).