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

C27H31ClF3N3O2 — CID 58589206

IUPAC4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-4-ol
SMILESCc1c(CN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)ccc(OCCCn2cccn2)c1C
InChIInChI=1S/C27H31ClF3N3O2/c1-19-20(2)25(36-16-4-13-34-12-3-11-32-34)8-5-21(19)18-33-14-9-26(35,10-15-33)22-6-7-24(28)23(17-22)27(29,30)31/h3,5-8,11-12,17,35H,4,9-10,13-16,18H2,1-2H3
InChIKeyRCRVZZIPCPBCCA-UHFFFAOYSA-N
MW522.01 g/mol
LogP6.12
Rot. Bonds8

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

4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-4-ol (PubChem CID 58589206) has the molecular formula C27H31ClF3N3O2 and a molecular weight of 522.01 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-4-ol
PubChem CID58589206
Molecular FormulaC27H31ClF3N3O2
Molecular Weight522.01 g/mol
Exact Mass521.21
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-4-ol
SMILESCc1c(CN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)ccc(OCCCn2cccn2)c1C
InChIInChI=1S/C27H31ClF3N3O2/c1-19-20(2)25(36-16-4-13-34-12-3-11-32-34)8-5-21(19)18-33-14-9-26(35,10-15-33)22-6-7-24(28)23(17-22)27(29,30)31/h3,5-8,11-12,17,35H,4,9-10,13-16,18H2,1-2H3
InChIKeyRCRVZZIPCPBCCA-UHFFFAOYSA-N
XLogP6.12
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.01
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-4-ol?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-4-ol (CID 58589206) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrazol-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-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-4-ol?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-4-ol is Cc1c(CN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)ccc(OCCCn2cccn2)c1C.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-4-ol?
The InChIKey is RCRVZZIPCPBCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF3N3O2/c1-19-20(2)25(36-16-4-13-34-12-3-11-32-34)8-5-21(19)18-33-14-9-26(35,10-15-33)22-6-7-24(28)23(17-22)27(29,30)31/h3,5-8,11-12,17,35H,4,9-10,13-16,18H2,1-2H3.
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-4-ol?
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-4-ol has a molecular weight of 522.01 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 58589206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).