(2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine;methane;trihydrate

C28H50ClF3N2O3 — CID 159638178

IUPAC(2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine;methane;trihydrate
SMILESC.CC(C)[C@H](CN1CC[C@H](C2C=CC(Cl)=CC2)C(C)(C)C1)NCCC1=CC(C(F)(F)F)CC=C1.O.O.O
InChIInChI=1S/C27H40ClF3N2.CH4.3H2O/c1-19(2)25(32-14-12-20-6-5-7-22(16-20)27(29,30)31)17-33-15-13-24(26(3,4)18-33)21-8-10-23(28)11-9-21;;;;/h5-6,8,10-11,16,19,21-22,24-25,32H,7,9,12-15,17-18H2,1-4H3;1H4;3*1H2/t21?,22?,24-,25+;;;;/m1..../s1
InChIKeyYIGLMMWELNIKEA-BTRAIZOXSA-N
MW555.17 g/mol
LogP5.26
Rot. Bonds8

About (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine;methane;trihydrate

(2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine;methane;trihydrate (PubChem CID 159638178) has the molecular formula C28H50ClF3N2O3 and a molecular weight of 555.17 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine;methane;trihydrate.

Molecular Properties

Compound Name(2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine;methane;trihydrate
PubChem CID159638178
Molecular FormulaC28H50ClF3N2O3
Molecular Weight555.17 g/mol
Exact Mass554.35
IUPAC Name(2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine;methane;trihydrate
SMILESC.CC(C)[C@H](CN1CC[C@H](C2C=CC(Cl)=CC2)C(C)(C)C1)NCCC1=CC(C(F)(F)F)CC=C1.O.O.O
InChIInChI=1S/C27H40ClF3N2.CH4.3H2O/c1-19(2)25(32-14-12-20-6-5-7-22(16-20)27(29,30)31)17-33-15-13-24(26(3,4)18-33)21-8-10-23(28)11-9-21;;;;/h5-6,8,10-11,16,19,21-22,24-25,32H,7,9,12-15,17-18H2,1-4H3;1H4;3*1H2/t21?,22?,24-,25+;;;;/m1..../s1
InChIKeyYIGLMMWELNIKEA-BTRAIZOXSA-N
XLogP5.26
TPSA109.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.17
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine;methane;trihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine;methane;trihydrate?
The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine;methane;trihydrate (CID 159638178) is (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine;methane;trihydrate.
What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine;methane;trihydrate?
The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine;methane;trihydrate is C.CC(C)[C@H](CN1CC[C@H](C2C=CC(Cl)=CC2)C(C)(C)C1)NCCC1=CC(C(F)(F)F)CC=C1.O.O.O.
What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine;methane;trihydrate?
The InChIKey is YIGLMMWELNIKEA-BTRAIZOXSA-N. The full InChI is InChI=1S/C27H40ClF3N2.CH4.3H2O/c1-19(2)25(32-14-12-20-6-5-7-22(16-20)27(29,30)31)17-33-15-13-24(26(3,4)18-33)21-8-10-23(28)11-9-21;;;;/h5-6,8,10-11,16,19,21-22,24-25,32H,7,9,12-15,17-18H2,1-4H3;1H4;3*1H2/t21?,22?,24-,25+;;;;/m1..../s1.
What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine;methane;trihydrate?
(2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine;methane;trihydrate has a molecular weight of 555.17 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine;methane;trihydrate is sourced from PubChem (CID 159638178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).