1-[2-[4-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]propan-1-ol

C20H28F6N2OS — CID 59295395

IUPAC1-[2-[4-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]propan-1-ol
SMILESCCC(O)c1sc(C2CCC(C(F)(F)F)CC2)nc1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C20H28F6N2OS/c1-2-16(29)17-15(11-28-9-7-14(8-10-28)20(24,25)26)27-18(30-17)12-3-5-13(6-4-12)19(21,22)23/h12-14,16,29H,2-11H2,1H3
InChIKeyWBVRFQZFDQTQPN-UHFFFAOYSA-N
MW458.51 g/mol
LogP6.20
Rot. Bonds5

About 1-[2-[4-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]propan-1-ol

1-[2-[4-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]propan-1-ol (PubChem CID 59295395) has the molecular formula C20H28F6N2OS and a molecular weight of 458.51 g/mol. Its IUPAC name is 1-[2-[4-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]propan-1-ol.

Molecular Properties

Compound Name1-[2-[4-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]propan-1-ol
PubChem CID59295395
Molecular FormulaC20H28F6N2OS
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name1-[2-[4-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]propan-1-ol
SMILESCCC(O)c1sc(C2CCC(C(F)(F)F)CC2)nc1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C20H28F6N2OS/c1-2-16(29)17-15(11-28-9-7-14(8-10-28)20(24,25)26)27-18(30-17)12-3-5-13(6-4-12)19(21,22)23/h12-14,16,29H,2-11H2,1H3
InChIKeyWBVRFQZFDQTQPN-UHFFFAOYSA-N
XLogP6.20
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]propan-1-ol?
The IUPAC name of 1-[2-[4-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]propan-1-ol (CID 59295395) is 1-[2-[4-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]propan-1-ol.
What is the SMILES notation for 1-[2-[4-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]propan-1-ol?
The canonical SMILES for 1-[2-[4-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]propan-1-ol is CCC(O)c1sc(C2CCC(C(F)(F)F)CC2)nc1CN1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-[2-[4-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]propan-1-ol?
The InChIKey is WBVRFQZFDQTQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F6N2OS/c1-2-16(29)17-15(11-28-9-7-14(8-10-28)20(24,25)26)27-18(30-17)12-3-5-13(6-4-12)19(21,22)23/h12-14,16,29H,2-11H2,1H3.
What are the key properties of 1-[2-[4-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]propan-1-ol?
1-[2-[4-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]propan-1-ol has a molecular weight of 458.51 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]propan-1-ol is sourced from PubChem (CID 59295395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).