(2S)-1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine

C21H39F3N2O — CID 170372801

IUPAC(2S)-1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine
SMILESCC(C)OC1CCC(CCCCN2CCN(C(C)C)[C@H](C(F)(F)F)C2)CC1
InChIInChI=1S/C21H39F3N2O/c1-16(2)26-14-13-25(15-20(26)21(22,23)24)12-6-5-7-18-8-10-19(11-9-18)27-17(3)4/h16-20H,5-15H2,1-4H3/t18?,19?,20-/m0/s1
InChIKeyLDKOATKZBZGIGJ-MHJFOBGBSA-N
MW392.55 g/mol
LogP5.10
Rot. Bonds8

About (2S)-1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine

(2S)-1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine (PubChem CID 170372801) has the molecular formula C21H39F3N2O and a molecular weight of 392.55 g/mol. Its IUPAC name is (2S)-1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine.

Molecular Properties

Compound Name(2S)-1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine
PubChem CID170372801
Molecular FormulaC21H39F3N2O
Molecular Weight392.55 g/mol
Exact Mass392.30
IUPAC Name(2S)-1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine
SMILESCC(C)OC1CCC(CCCCN2CCN(C(C)C)[C@H](C(F)(F)F)C2)CC1
InChIInChI=1S/C21H39F3N2O/c1-16(2)26-14-13-25(15-20(26)21(22,23)24)12-6-5-7-18-8-10-19(11-9-18)27-17(3)4/h16-20H,5-15H2,1-4H3/t18?,19?,20-/m0/s1
InChIKeyLDKOATKZBZGIGJ-MHJFOBGBSA-N
XLogP5.10
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-propan-2-yl-1-[3-(4-propan-2-yloxycyclohexyl)propyl]-2-(trifluoromethyl)piperazine
CID 170372986
(2R)-1-butan-2-yl-2-methyl-4-[4-(4-pentan-2-yloxycyclohexyl)butyl]piperazine
CID 175628931
(2S)-2-methyl-4-propan-2-yl-1-[4-(4-propan-2-yloxycyclohexyl)butyl]piperazine
CID 170372476
1-methyl-4-[(2R)-2-methyl-4-(4-propan-2-yloxycyclohexyl)butyl]piperazine
CID 175636197
1-[4-(4-methoxycyclohexyl)butyl]-4-methyl-2-(trifluoromethyl)piperazine
CID 175626820
1-ethyl-4-[(2S)-2-methyl-4-(4-propan-2-yloxycyclohexyl)butyl]piperazine
CID 170372630
1-[(3R)-3-methyl-4-(4-propan-2-yloxycyclohexyl)butyl]-4-propan-2-ylpiperazine
CID 170375311
(2S)-1-propan-2-yl-2-(trifluoromethyl)azetidine
CID 146615150
1-[4-(4-methoxycyclohexyl)butyl]-3-methylpyrrolidine
CID 175626996
1-propan-2-yl-2-(trifluoromethyl)aziridine
CID 166046410
1-[2-methyl-4-(4-propan-2-yloxycyclohexyl)butan-2-yl]-4-propan-2-ylpiperazine
CID 170372805
1-[3-(4-methoxycyclohexyl)propyl]-4-methylpiperazine
CID 170569555

Frequently Asked Questions

What is the IUPAC name of (2S)-1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine?
The IUPAC name of (2S)-1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine (CID 170372801) is (2S)-1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine.
What is the SMILES notation for (2S)-1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine?
The canonical SMILES for (2S)-1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine is CC(C)OC1CCC(CCCCN2CCN(C(C)C)[C@H](C(F)(F)F)C2)CC1.
What is the InChIKey of (2S)-1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine?
The InChIKey is LDKOATKZBZGIGJ-MHJFOBGBSA-N. The full InChI is InChI=1S/C21H39F3N2O/c1-16(2)26-14-13-25(15-20(26)21(22,23)24)12-6-5-7-18-8-10-19(11-9-18)27-17(3)4/h16-20H,5-15H2,1-4H3/t18?,19?,20-/m0/s1.
What are the key properties of (2S)-1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine?
(2S)-1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine has a molecular weight of 392.55 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine is sourced from PubChem (CID 170372801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).