3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenyl]-[[6-(trifluoromethyl)-2-pyridinyl]oxy]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide

C29H28Cl2F6N4O2 — CID 11193076

IUPAC3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenyl]-[[6-(trifluoromethyl)-2-pyridinyl]oxy]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
SMILESCC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2cccc(C(F)(F)F)n2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H28Cl2F6N4O2/c1-17(9-12-39-27(42)25-21(30)15-38-16-22(25)31)41-13-10-19(11-14-41)26(18-5-7-20(8-6-18)28(32,33)34)43-24-4-2-3-23(40-24)29(35,36)37/h2-8,15-17,19,26H,9-14H2,1H3,(H,39,42)
InChIKeyDSJGKJAUOYZTRF-UHFFFAOYSA-N
MW649.46 g/mol
LogP7.86
Rot. Bonds9

About 3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenyl]-[[6-(trifluoromethyl)-2-pyridinyl]oxy]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide

3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenyl]-[[6-(trifluoromethyl)-2-pyridinyl]oxy]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide (PubChem CID 11193076) has the molecular formula C29H28Cl2F6N4O2 and a molecular weight of 649.46 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenyl]-[[6-(trifluoromethyl)-2-pyridinyl]oxy]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenyl]-[[6-(trifluoromethyl)-2-pyridinyl]oxy]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
PubChem CID11193076
Molecular FormulaC29H28Cl2F6N4O2
Molecular Weight649.46 g/mol
Exact Mass648.15
IUPAC Name3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenyl]-[[6-(trifluoromethyl)-2-pyridinyl]oxy]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
SMILESCC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2cccc(C(F)(F)F)n2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H28Cl2F6N4O2/c1-17(9-12-39-27(42)25-21(30)15-38-16-22(25)31)41-13-10-19(11-14-41)26(18-5-7-20(8-6-18)28(32,33)34)43-24-4-2-3-23(40-24)29(35,36)37/h2-8,15-17,19,26H,9-14H2,1H3,(H,39,42)
InChIKeyDSJGKJAUOYZTRF-UHFFFAOYSA-N
XLogP7.86
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.46
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenyl]-[[6-(trifluoromethyl)-2-pyridinyl]oxy]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
The IUPAC name of 3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenyl]-[[6-(trifluoromethyl)-2-pyridinyl]oxy]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide (CID 11193076) is 3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenyl]-[[6-(trifluoromethyl)-2-pyridinyl]oxy]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide.
What is the SMILES notation for 3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenyl]-[[6-(trifluoromethyl)-2-pyridinyl]oxy]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
The canonical SMILES for 3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenyl]-[[6-(trifluoromethyl)-2-pyridinyl]oxy]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide is CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2cccc(C(F)(F)F)n2)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenyl]-[[6-(trifluoromethyl)-2-pyridinyl]oxy]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
The InChIKey is DSJGKJAUOYZTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2F6N4O2/c1-17(9-12-39-27(42)25-21(30)15-38-16-22(25)31)41-13-10-19(11-14-41)26(18-5-7-20(8-6-18)28(32,33)34)43-24-4-2-3-23(40-24)29(35,36)37/h2-8,15-17,19,26H,9-14H2,1H3,(H,39,42).
What are the key properties of 3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenyl]-[[6-(trifluoromethyl)-2-pyridinyl]oxy]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenyl]-[[6-(trifluoromethyl)-2-pyridinyl]oxy]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide has a molecular weight of 649.46 g/mol, XLogP of 7.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenyl]-[[6-(trifluoromethyl)-2-pyridinyl]oxy]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide is sourced from PubChem (CID 11193076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).