methyl-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamic acid

C26H32F3N3O2S — CID 68627838

IUPACmethyl-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamic acid
SMILESCN(CCCN1CCC(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1)C(=O)O
InChIInChI=1S/C26H32F3N3O2S/c1-30(25(33)34)13-5-14-31-16-11-19(12-17-31)6-4-15-32-21-7-2-3-8-23(21)35-24-10-9-20(18-22(24)32)26(27,28)29/h2-3,7-10,18-19H,4-6,11-17H2,1H3,(H,33,34)
InChIKeyKUHXRKCNLFGORA-UHFFFAOYSA-N
MW507.62 g/mol
LogP6.80
Rot. Bonds8

About methyl-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamic acid

methyl-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamic acid (PubChem CID 68627838) has the molecular formula C26H32F3N3O2S and a molecular weight of 507.62 g/mol. Its IUPAC name is methyl-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamic acid
PubChem CID68627838
Molecular FormulaC26H32F3N3O2S
Molecular Weight507.62 g/mol
Exact Mass507.22
IUPAC Namemethyl-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamic acid
SMILESCN(CCCN1CCC(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1)C(=O)O
InChIInChI=1S/C26H32F3N3O2S/c1-30(25(33)34)13-5-14-31-16-11-19(12-17-31)6-4-15-32-21-7-2-3-8-23(21)35-24-10-9-20(18-22(24)32)26(27,28)29/h2-3,7-10,18-19H,4-6,11-17H2,1H3,(H,33,34)
InChIKeyKUHXRKCNLFGORA-UHFFFAOYSA-N
XLogP6.80
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 139567030
(E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 6504828
10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 21333443
10-[4-(4-phenylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 135251829
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
2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid
CID 139567033
10-[3-[4-(2-aminoethyl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid;2-(methylamino)-N-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]acetamide;2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]ethanol
CID 159920059
bis((Z)-but-2-enedioic acid);10-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine
CID 10175468
2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate
CID 54039307
tert-butyl N-[3-oxo-3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamate
CID 68982973
[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]pyrrolidin-3-yl] hexadecanoate
CID 12769510

Frequently Asked Questions

What is the IUPAC name of methyl-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamic acid?
The IUPAC name of methyl-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamic acid (CID 68627838) is methyl-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamic acid.
What is the SMILES notation for methyl-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamic acid?
The canonical SMILES for methyl-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamic acid is CN(CCCN1CCC(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1)C(=O)O.
What is the InChIKey of methyl-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamic acid?
The InChIKey is KUHXRKCNLFGORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3O2S/c1-30(25(33)34)13-5-14-31-16-11-19(12-17-31)6-4-15-32-21-7-2-3-8-23(21)35-24-10-9-20(18-22(24)32)26(27,28)29/h2-3,7-10,18-19H,4-6,11-17H2,1H3,(H,33,34).
What are the key properties of methyl-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamic acid?
methyl-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamic acid has a molecular weight of 507.62 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamic acid is sourced from PubChem (CID 68627838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).