4-[2-[3-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]tetrazol-5-yl]piperidine

C27H31F6N5O — CID 90025297

IUPAC4-[2-[3-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]tetrazol-5-yl]piperidine
SMILESFC(F)(F)c1c(OC2CCC(C(F)(F)F)CC2)ccc2cc(CCCn3nnc(C4CCNCC4)n3)ccc12
InChIInChI=1S/C27H31F6N5O/c28-26(29,30)20-5-7-21(8-6-20)39-23-10-4-19-16-17(3-9-22(19)24(23)27(31,32)33)2-1-15-38-36-25(35-37-38)18-11-13-34-14-12-18/h3-4,9-10,16,18,20-21,34H,1-2,5-8,11-15H2
InChIKeyWGXUZUHGSJXVNW-UHFFFAOYSA-N
MW555.57 g/mol
LogP6.44
Rot. Bonds7

About 4-[2-[3-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]tetrazol-5-yl]piperidine

4-[2-[3-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]tetrazol-5-yl]piperidine (PubChem CID 90025297) has the molecular formula C27H31F6N5O and a molecular weight of 555.57 g/mol. Its IUPAC name is 4-[2-[3-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]tetrazol-5-yl]piperidine.

Molecular Properties

Compound Name4-[2-[3-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]tetrazol-5-yl]piperidine
PubChem CID90025297
Molecular FormulaC27H31F6N5O
Molecular Weight555.57 g/mol
Exact Mass555.24
IUPAC Name4-[2-[3-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]tetrazol-5-yl]piperidine
SMILESFC(F)(F)c1c(OC2CCC(C(F)(F)F)CC2)ccc2cc(CCCn3nnc(C4CCNCC4)n3)ccc12
InChIInChI=1S/C27H31F6N5O/c28-26(29,30)20-5-7-21(8-6-20)39-23-10-4-19-16-17(3-9-22(19)24(23)27(31,32)33)2-1-15-38-36-25(35-37-38)18-11-13-34-14-12-18/h3-4,9-10,16,18,20-21,34H,1-2,5-8,11-15H2
InChIKeyWGXUZUHGSJXVNW-UHFFFAOYSA-N
XLogP6.44
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.57
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]tetrazol-5-yl]piperidine?
The IUPAC name of 4-[2-[3-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]tetrazol-5-yl]piperidine (CID 90025297) is 4-[2-[3-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]tetrazol-5-yl]piperidine.
What is the SMILES notation for 4-[2-[3-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]tetrazol-5-yl]piperidine?
The canonical SMILES for 4-[2-[3-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]tetrazol-5-yl]piperidine is FC(F)(F)c1c(OC2CCC(C(F)(F)F)CC2)ccc2cc(CCCn3nnc(C4CCNCC4)n3)ccc12.
What is the InChIKey of 4-[2-[3-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]tetrazol-5-yl]piperidine?
The InChIKey is WGXUZUHGSJXVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6N5O/c28-26(29,30)20-5-7-21(8-6-20)39-23-10-4-19-16-17(3-9-22(19)24(23)27(31,32)33)2-1-15-38-36-25(35-37-38)18-11-13-34-14-12-18/h3-4,9-10,16,18,20-21,34H,1-2,5-8,11-15H2.
What are the key properties of 4-[2-[3-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]tetrazol-5-yl]piperidine?
4-[2-[3-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]tetrazol-5-yl]piperidine has a molecular weight of 555.57 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]tetrazol-5-yl]piperidine is sourced from PubChem (CID 90025297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).