(1S)-3-(aminomethyl)-N-[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide

C21H21F4N3OS — CID 166761806

IUPAC(1S)-3-(aminomethyl)-N-[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide
SMILESNCC1CCC[C@H](C(=O)Nc2cc(C(F)(F)F)cc3c2Nc2cc(F)ccc2S3)C1
InChIInChI=1S/C21H21F4N3OS/c22-14-4-5-17-15(9-14)27-19-16(7-13(21(23,24)25)8-18(19)30-17)28-20(29)12-3-1-2-11(6-12)10-26/h4-5,7-9,11-12,27H,1-3,6,10,26H2,(H,28,29)/t11?,12-/m0/s1
InChIKeyXXSOUUIZLBOWIL-KIYNQFGBSA-N
MW439.48 g/mol
LogP5.76
Rot. Bonds3

About (1S)-3-(aminomethyl)-N-[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide

(1S)-3-(aminomethyl)-N-[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide (PubChem CID 166761806) has the molecular formula C21H21F4N3OS and a molecular weight of 439.48 g/mol. Its IUPAC name is (1S)-3-(aminomethyl)-N-[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S)-3-(aminomethyl)-N-[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide
PubChem CID166761806
Molecular FormulaC21H21F4N3OS
Molecular Weight439.48 g/mol
Exact Mass439.13
IUPAC Name(1S)-3-(aminomethyl)-N-[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide
SMILESNCC1CCC[C@H](C(=O)Nc2cc(C(F)(F)F)cc3c2Nc2cc(F)ccc2S3)C1
InChIInChI=1S/C21H21F4N3OS/c22-14-4-5-17-15(9-14)27-19-16(7-13(21(23,24)25)8-18(19)30-17)28-20(29)12-3-1-2-11(6-12)10-26/h4-5,7-9,11-12,27H,1-3,6,10,26H2,(H,28,29)/t11?,12-/m0/s1
InChIKeyXXSOUUIZLBOWIL-KIYNQFGBSA-N
XLogP5.76
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.48
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S)-3-(aminomethyl)-N-[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

tert-butyl N-[3-[3-[[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]carbamoyl]cyclohexyl]propyl]carbamate
CID 139362505
2-[3-(aminomethyl)cyclohexyl]-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]acetamide
CID 139362606
3-amino-N-(3-chloro-10H-phenothiazin-1-yl)cyclohexane-1-carboxamide
CID 139346562
N-[4-(2-aminoethyl)cyclohexyl]-8-bromo-3-(trifluoromethyl)-10H-phenothiazin-1-amine
CID 163641073
3-amino-N-(2,5-difluorophenyl)cyclohexane-1-carboxamide
CID 55146164
3-amino-N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119702541
(E)-3-(4-fluorophenyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]prop-2-enamide
CID 139346486
N-[2-fluoro-5-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 2224325
3-amino-N-(2,4-difluorophenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119673269
3-amino-N-[4-fluoro-2-(4-fluorophenyl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119771657
3-amino-N-(2-bromo-4-fluorophenyl)cyclohexane-1-carboxamide
CID 55147503
3-amino-N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]cyclopentane-1-carboxamide
CID 119702540

Frequently Asked Questions

What is the IUPAC name of (1S)-3-(aminomethyl)-N-[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide?
The IUPAC name of (1S)-3-(aminomethyl)-N-[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide (CID 166761806) is (1S)-3-(aminomethyl)-N-[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S)-3-(aminomethyl)-N-[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide?
The canonical SMILES for (1S)-3-(aminomethyl)-N-[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide is NCC1CCC[C@H](C(=O)Nc2cc(C(F)(F)F)cc3c2Nc2cc(F)ccc2S3)C1.
What is the InChIKey of (1S)-3-(aminomethyl)-N-[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide?
The InChIKey is XXSOUUIZLBOWIL-KIYNQFGBSA-N. The full InChI is InChI=1S/C21H21F4N3OS/c22-14-4-5-17-15(9-14)27-19-16(7-13(21(23,24)25)8-18(19)30-17)28-20(29)12-3-1-2-11(6-12)10-26/h4-5,7-9,11-12,27H,1-3,6,10,26H2,(H,28,29)/t11?,12-/m0/s1.
What are the key properties of (1S)-3-(aminomethyl)-N-[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide?
(1S)-3-(aminomethyl)-N-[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide has a molecular weight of 439.48 g/mol, XLogP of 5.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-(aminomethyl)-N-[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 166761806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).