4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-ol

C28H36ClF3N2O2 — CID 58589153

IUPAC4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-ol
SMILESCc1c(CN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)ccc(OCCCN2CCCC2)c1C
InChIInChI=1S/C28H36ClF3N2O2/c1-20-21(2)26(36-17-5-14-33-12-3-4-13-33)9-6-22(20)19-34-15-10-27(35,11-16-34)23-7-8-25(29)24(18-23)28(30,31)32/h6-9,18,35H,3-5,10-17,19H2,1-2H3
InChIKeyXKAUYHQBIIQLBO-UHFFFAOYSA-N
MW525.06 g/mol
LogP6.32
Rot. Bonds8

About 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-ol

4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-ol (PubChem CID 58589153) has the molecular formula C28H36ClF3N2O2 and a molecular weight of 525.06 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-ol
PubChem CID58589153
Molecular FormulaC28H36ClF3N2O2
Molecular Weight525.06 g/mol
Exact Mass524.24
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-ol
SMILESCc1c(CN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)ccc(OCCCN2CCCC2)c1C
InChIInChI=1S/C28H36ClF3N2O2/c1-20-21(2)26(36-17-5-14-33-12-3-4-13-33)9-6-22(20)19-34-15-10-27(35,11-16-34)23-7-8-25(29)24(18-23)28(30,31)32/h6-9,18,35H,3-5,10-17,19H2,1-2H3
InChIKeyXKAUYHQBIIQLBO-UHFFFAOYSA-N
XLogP6.32
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.06
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-ol?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-ol (CID 58589153) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-ol.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-ol?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-ol is Cc1c(CN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)ccc(OCCCN2CCCC2)c1C.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-ol?
The InChIKey is XKAUYHQBIIQLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClF3N2O2/c1-20-21(2)26(36-17-5-14-33-12-3-4-13-33)9-6-22(20)19-34-15-10-27(35,11-16-34)23-7-8-25(29)24(18-23)28(30,31)32/h6-9,18,35H,3-5,10-17,19H2,1-2H3.
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-ol?
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-ol has a molecular weight of 525.06 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 58589153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).