3-(3-aminopropylamino)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide

C23H27F3N4OS — CID 139346577

IUPAC3-(3-aminopropylamino)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide
SMILESNCCCNC1CCCC(C(=O)Nc2cc(C(F)(F)F)cc3c2Nc2ccccc2S3)C1
InChIInChI=1S/C23H27F3N4OS/c24-23(25,26)15-12-18(21-20(13-15)32-19-8-2-1-7-17(19)29-21)30-22(31)14-5-3-6-16(11-14)28-10-4-9-27/h1-2,7-8,12-14,16,28-29H,3-6,9-11,27H2,(H,30,31)
InChIKeyBCKPBORSUIKDJZ-UHFFFAOYSA-N
MW464.56 g/mol
LogP5.35
Rot. Bonds6

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

3-(3-aminopropylamino)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide (PubChem CID 139346577) has the molecular formula C23H27F3N4OS and a molecular weight of 464.56 g/mol. Its IUPAC name is 3-(3-aminopropylamino)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-(3-aminopropylamino)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide
PubChem CID139346577
Molecular FormulaC23H27F3N4OS
Molecular Weight464.56 g/mol
Exact Mass464.19
IUPAC Name3-(3-aminopropylamino)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide
SMILESNCCCNC1CCCC(C(=O)Nc2cc(C(F)(F)F)cc3c2Nc2ccccc2S3)C1
InChIInChI=1S/C23H27F3N4OS/c24-23(25,26)15-12-18(21-20(13-15)32-19-8-2-1-7-17(19)29-21)30-22(31)14-5-3-6-16(11-14)28-10-4-9-27/h1-2,7-8,12-14,16,28-29H,3-6,9-11,27H2,(H,30,31)
InChIKeyBCKPBORSUIKDJZ-UHFFFAOYSA-N
XLogP5.35
TPSA79.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropylamino)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide?
The IUPAC name of 3-(3-aminopropylamino)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide (CID 139346577) is 3-(3-aminopropylamino)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 3-(3-aminopropylamino)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 3-(3-aminopropylamino)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide is NCCCNC1CCCC(C(=O)Nc2cc(C(F)(F)F)cc3c2Nc2ccccc2S3)C1.
What is the InChIKey of 3-(3-aminopropylamino)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide?
The InChIKey is BCKPBORSUIKDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4OS/c24-23(25,26)15-12-18(21-20(13-15)32-19-8-2-1-7-17(19)29-21)30-22(31)14-5-3-6-16(11-14)28-10-4-9-27/h1-2,7-8,12-14,16,28-29H,3-6,9-11,27H2,(H,30,31).
What are the key properties of 3-(3-aminopropylamino)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide?
3-(3-aminopropylamino)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide has a molecular weight of 464.56 g/mol, XLogP of 5.35, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropylamino)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 139346577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).