(4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol

C17H22F6N2O2 — CID 171174782

IUPAC(4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@H](CCCO)N1CCNCC1
InChIInChI=1S/C17H22F6N2O2/c1-27-14-10-11(16(18,19)20)9-12(17(21,22)23)15(14)13(3-2-8-26)25-6-4-24-5-7-25/h9-10,13,24,26H,2-8H2,1H3/t13-/m0/s1
InChIKeyRTNGVMUYYCZWKQ-ZDUSSCGKSA-N
MW400.36 g/mol
LogP3.45
Rot. Bonds6

About (4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol

(4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol (PubChem CID 171174782) has the molecular formula C17H22F6N2O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is (4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol.

Molecular Properties

Compound Name(4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
PubChem CID171174782
Molecular FormulaC17H22F6N2O2
Molecular Weight400.36 g/mol
Exact Mass400.16
IUPAC Name(4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@H](CCCO)N1CCNCC1
InChIInChI=1S/C17H22F6N2O2/c1-27-14-10-11(16(18,19)20)9-12(17(21,22)23)15(14)13(3-2-8-26)25-6-4-24-5-7-25/h9-10,13,24,26H,2-8H2,1H3/t13-/m0/s1
InChIKeyRTNGVMUYYCZWKQ-ZDUSSCGKSA-N
XLogP3.45
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174858
1-[(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171172732
1-[(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine
CID 171167327
1-[(1S)-2,2,2-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171177842
(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171173340
(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174113
(4S)-4-[3-bromo-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174495
1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171311313
(4R)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171173728
1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride
CID 171296676
(3R)-3-(2,6-dimethoxy-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189343
1-[(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride
CID 171177852

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol?
The IUPAC name of (4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol (CID 171174782) is (4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol.
What is the SMILES notation for (4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol?
The canonical SMILES for (4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol is COc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@H](CCCO)N1CCNCC1.
What is the InChIKey of (4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol?
The InChIKey is RTNGVMUYYCZWKQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22F6N2O2/c1-27-14-10-11(16(18,19)20)9-12(17(21,22)23)15(14)13(3-2-8-26)25-6-4-24-5-7-25/h9-10,13,24,26H,2-8H2,1H3/t13-/m0/s1.
What are the key properties of (4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol?
(4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol has a molecular weight of 400.36 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol is sourced from PubChem (CID 171174782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).