2-(hydroxymethyl)-3-[[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]acetyl]amino]propanamide

C26H32F3N5O3S — CID 170106821

IUPAC2-(hydroxymethyl)-3-[[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]acetyl]amino]propanamide
SMILESNC(=O)C(CO)CNC(=O)CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C26H32F3N5O3S/c27-26(28,29)19-6-7-23-21(14-19)34(20-4-1-2-5-22(20)38-23)9-3-8-32-10-12-33(13-11-32)16-24(36)31-15-18(17-35)25(30)37/h1-2,4-7,14,18,35H,3,8-13,15-17H2,(H2,30,37)(H,31,36)
InChIKeyAJUXBXXOROPNCD-UHFFFAOYSA-N
MW551.64 g/mol
LogP2.53
Rot. Bonds10

About 2-(hydroxymethyl)-3-[[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]acetyl]amino]propanamide

2-(hydroxymethyl)-3-[[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]acetyl]amino]propanamide (PubChem CID 170106821) has the molecular formula C26H32F3N5O3S and a molecular weight of 551.64 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-[[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]acetyl]amino]propanamide.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-[[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]acetyl]amino]propanamide
PubChem CID170106821
Molecular FormulaC26H32F3N5O3S
Molecular Weight551.64 g/mol
Exact Mass551.22
IUPAC Name2-(hydroxymethyl)-3-[[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]acetyl]amino]propanamide
SMILESNC(=O)C(CO)CNC(=O)CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C26H32F3N5O3S/c27-26(28,29)19-6-7-23-21(14-19)34(20-4-1-2-5-22(20)38-23)9-3-8-32-10-12-33(13-11-32)16-24(36)31-15-18(17-35)25(30)37/h1-2,4-7,14,18,35H,3,8-13,15-17H2,(H2,30,37)(H,31,36)
InChIKeyAJUXBXXOROPNCD-UHFFFAOYSA-N
XLogP2.53
TPSA102.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(hydroxymethyl)-3-[[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]acetyl]amino]propanamide with MolForge

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Related Compounds

2,3-diamino-N-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]propanamide
CID 25008068
N-[(2S)-2,3-dihydroxypropyl]-2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]acetamide
CID 159514763
10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 139567030
10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 21333443
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 2913535
10-[3-(4-propylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 58645990
N'-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine
CID 25010340
(E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 6504828
2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid
CID 139567033
10-[4-(4-phenylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 135251829
10-[3-(4-butylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;N-(2-oxobutyl)acetamide
CID 143928781
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 6737214

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-[[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]acetyl]amino]propanamide?
The IUPAC name of 2-(hydroxymethyl)-3-[[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]acetyl]amino]propanamide (CID 170106821) is 2-(hydroxymethyl)-3-[[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]acetyl]amino]propanamide.
What is the SMILES notation for 2-(hydroxymethyl)-3-[[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]acetyl]amino]propanamide?
The canonical SMILES for 2-(hydroxymethyl)-3-[[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]acetyl]amino]propanamide is NC(=O)C(CO)CNC(=O)CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 2-(hydroxymethyl)-3-[[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]acetyl]amino]propanamide?
The InChIKey is AJUXBXXOROPNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O3S/c27-26(28,29)19-6-7-23-21(14-19)34(20-4-1-2-5-22(20)38-23)9-3-8-32-10-12-33(13-11-32)16-24(36)31-15-18(17-35)25(30)37/h1-2,4-7,14,18,35H,3,8-13,15-17H2,(H2,30,37)(H,31,36).
What are the key properties of 2-(hydroxymethyl)-3-[[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]acetyl]amino]propanamide?
2-(hydroxymethyl)-3-[[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]acetyl]amino]propanamide has a molecular weight of 551.64 g/mol, XLogP of 2.53, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-[[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]acetyl]amino]propanamide is sourced from PubChem (CID 170106821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).