1-[4,4-bis[3-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol

C30H27ClF9NO — CID 52918008

IUPAC1-[4,4-bis[3-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESOC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H27ClF9NO/c31-26-10-9-21(18-25(26)30(38,39)40)27(42)11-14-41(15-12-27)13-3-8-24(19-4-1-6-22(16-19)28(32,33)34)20-5-2-7-23(17-20)29(35,36)37/h1-2,4-7,9-10,16-18,24,42H,3,8,11-15H2
InChIKeyQQNUDUOXESQJOU-UHFFFAOYSA-N
MW623.99 g/mol
LogP9.29
Rot. Bonds7

About 1-[4,4-bis[3-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol

1-[4,4-bis[3-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 52918008) has the molecular formula C30H27ClF9NO and a molecular weight of 623.99 g/mol. Its IUPAC name is 1-[4,4-bis[3-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4,4-bis[3-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID52918008
Molecular FormulaC30H27ClF9NO
Molecular Weight623.99 g/mol
Exact Mass623.16
IUPAC Name1-[4,4-bis[3-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESOC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H27ClF9NO/c31-26-10-9-21(18-25(26)30(38,39)40)27(42)11-14-41(15-12-27)13-3-8-24(19-4-1-6-22(16-19)28(32,33)34)20-5-2-7-23(17-20)29(35,36)37/h1-2,4-7,9-10,16-18,24,42H,3,8,11-15H2
InChIKeyQQNUDUOXESQJOU-UHFFFAOYSA-N
XLogP9.29
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.99
LogP ≤ 59.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis[3-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of 1-[4,4-bis[3-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol (CID 52918008) is 1-[4,4-bis[3-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[4,4-bis[3-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 1-[4,4-bis[3-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol is OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4,4-bis[3-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is QQNUDUOXESQJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF9NO/c31-26-10-9-21(18-25(26)30(38,39)40)27(42)11-14-41(15-12-27)13-3-8-24(19-4-1-6-22(16-19)28(32,33)34)20-5-2-7-23(17-20)29(35,36)37/h1-2,4-7,9-10,16-18,24,42H,3,8,11-15H2.
What are the key properties of 1-[4,4-bis[3-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
1-[4,4-bis[3-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 623.99 g/mol, XLogP of 9.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis[3-(trifluoromethyl)phenyl]butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 52918008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).