(2S)-2-methyl-4-(4-methylpiperidin-4-yl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazine

C20H30F3N3O — CID 70806684

IUPAC(2S)-2-methyl-4-(4-methylpiperidin-4-yl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazine
SMILESC[C@H]1CN(C2(C)CCNCC2)CCN1[C@@H](C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H30F3N3O/c1-15-14-25(19(3)8-10-24-11-9-19)12-13-26(15)16(2)17-4-6-18(7-5-17)27-20(21,22)23/h4-7,15-16,24H,8-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyRDSCIEPSUANUAR-HOTGVXAUSA-N
MW385.47 g/mol
LogP3.79
Rot. Bonds4

About (2S)-2-methyl-4-(4-methylpiperidin-4-yl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazine

(2S)-2-methyl-4-(4-methylpiperidin-4-yl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazine (PubChem CID 70806684) has the molecular formula C20H30F3N3O and a molecular weight of 385.47 g/mol. Its IUPAC name is (2S)-2-methyl-4-(4-methylpiperidin-4-yl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazine.

Molecular Properties

Compound Name(2S)-2-methyl-4-(4-methylpiperidin-4-yl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazine
PubChem CID70806684
Molecular FormulaC20H30F3N3O
Molecular Weight385.47 g/mol
Exact Mass385.23
IUPAC Name(2S)-2-methyl-4-(4-methylpiperidin-4-yl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazine
SMILESC[C@H]1CN(C2(C)CCNCC2)CCN1[C@@H](C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H30F3N3O/c1-15-14-25(19(3)8-10-24-11-9-19)12-13-26(15)16(2)17-4-6-18(7-5-17)27-20(21,22)23/h4-7,15-16,24H,8-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyRDSCIEPSUANUAR-HOTGVXAUSA-N
XLogP3.79
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[(3S)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 175262574
(2,6-dichloro-4-methylphenyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 21336251
4-[bis[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol
CID 16656274
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
N-[1-[4-(trifluoromethoxy)phenyl]ethyl]azetidin-3-amine
CID 68593383
1-[(1R)-2-fluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazine
CID 171182554
(2,6-dimethylphenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-pyridin-4-ylethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 10296634
1-[(1R)-3-methyl-1-[4-(trifluoromethoxy)phenyl]butyl]piperazine
CID 171170906
1-[(R)-(4-propan-2-yloxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171280875
1-[(S)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287926
1-[(1S)-1-[4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride
CID 171279194
(2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 10119016

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-(4-methylpiperidin-4-yl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazine?
The IUPAC name of (2S)-2-methyl-4-(4-methylpiperidin-4-yl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazine (CID 70806684) is (2S)-2-methyl-4-(4-methylpiperidin-4-yl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazine.
What is the SMILES notation for (2S)-2-methyl-4-(4-methylpiperidin-4-yl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazine?
The canonical SMILES for (2S)-2-methyl-4-(4-methylpiperidin-4-yl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazine is C[C@H]1CN(C2(C)CCNCC2)CCN1[C@@H](C)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2S)-2-methyl-4-(4-methylpiperidin-4-yl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazine?
The InChIKey is RDSCIEPSUANUAR-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H30F3N3O/c1-15-14-25(19(3)8-10-24-11-9-19)12-13-26(15)16(2)17-4-6-18(7-5-17)27-20(21,22)23/h4-7,15-16,24H,8-14H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of (2S)-2-methyl-4-(4-methylpiperidin-4-yl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazine?
(2S)-2-methyl-4-(4-methylpiperidin-4-yl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazine has a molecular weight of 385.47 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-(4-methylpiperidin-4-yl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazine is sourced from PubChem (CID 70806684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).