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

C28H29Cl2F3N4O2 — CID 11180743

IUPAC3,5-dichloro-N-[3-[4-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
SMILESCC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2ccccn2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C28H29Cl2F3N4O2/c1-18(9-13-36-27(38)25-22(29)16-34-17-23(25)30)37-14-10-20(11-15-37)26(39-24-4-2-3-12-35-24)19-5-7-21(8-6-19)28(31,32)33/h2-8,12,16-18,20,26H,9-11,13-15H2,1H3,(H,36,38)
InChIKeyORHJRDFXSAZUJC-UHFFFAOYSA-N
MW581.47 g/mol
LogP6.84
Rot. Bonds9

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

3,5-dichloro-N-[3-[4-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide (PubChem CID 11180743) has the molecular formula C28H29Cl2F3N4O2 and a molecular weight of 581.47 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-[4-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3,5-dichloro-N-[3-[4-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
PubChem CID11180743
Molecular FormulaC28H29Cl2F3N4O2
Molecular Weight581.47 g/mol
Exact Mass580.16
IUPAC Name3,5-dichloro-N-[3-[4-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
SMILESCC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2ccccn2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C28H29Cl2F3N4O2/c1-18(9-13-36-27(38)25-22(29)16-34-17-23(25)30)37-14-10-20(11-15-37)26(39-24-4-2-3-12-35-24)19-5-7-21(8-6-19)28(31,32)33/h2-8,12,16-18,20,26H,9-11,13-15H2,1H3,(H,36,38)
InChIKeyORHJRDFXSAZUJC-UHFFFAOYSA-N
XLogP6.84
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.47
LogP ≤ 56.84
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-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
The IUPAC name of 3,5-dichloro-N-[3-[4-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide (CID 11180743) is 3,5-dichloro-N-[3-[4-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide.
What is the SMILES notation for 3,5-dichloro-N-[3-[4-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
The canonical SMILES for 3,5-dichloro-N-[3-[4-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide is CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2ccccn2)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 3,5-dichloro-N-[3-[4-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
The InChIKey is ORHJRDFXSAZUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2F3N4O2/c1-18(9-13-36-27(38)25-22(29)16-34-17-23(25)30)37-14-10-20(11-15-37)26(39-24-4-2-3-12-35-24)19-5-7-21(8-6-19)28(31,32)33/h2-8,12,16-18,20,26H,9-11,13-15H2,1H3,(H,36,38).
What are the key properties of 3,5-dichloro-N-[3-[4-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
3,5-dichloro-N-[3-[4-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide has a molecular weight of 581.47 g/mol, XLogP of 6.84, 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-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide is sourced from PubChem (CID 11180743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).