N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide

C28H29F6N5O2 — CID 20773395

IUPACN-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(OCCN2CCCCC2)(C(F)(F)F)C(F)(F)F)cc1)c1cccnc1NCc1ccncc1
InChIInChI=1S/C28H29F6N5O2/c29-27(30,31)26(28(32,33)34,41-18-17-39-15-2-1-3-16-39)21-6-8-22(9-7-21)38-25(40)23-5-4-12-36-24(23)37-19-20-10-13-35-14-11-20/h4-14H,1-3,15-19H2,(H,36,37)(H,38,40)
InChIKeyBKZRZDZTQLUCEE-UHFFFAOYSA-N
MW581.56 g/mol
LogP6.16
Rot. Bonds10

About N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide

N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide (PubChem CID 20773395) has the molecular formula C28H29F6N5O2 and a molecular weight of 581.56 g/mol. Its IUPAC name is N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
PubChem CID20773395
Molecular FormulaC28H29F6N5O2
Molecular Weight581.56 g/mol
Exact Mass581.22
IUPAC NameN-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(OCCN2CCCCC2)(C(F)(F)F)C(F)(F)F)cc1)c1cccnc1NCc1ccncc1
InChIInChI=1S/C28H29F6N5O2/c29-27(30,31)26(28(32,33)34,41-18-17-39-15-2-1-3-16-39)21-6-8-22(9-7-21)38-25(40)23-5-4-12-36-24(23)37-19-20-10-13-35-14-11-20/h4-14H,1-3,15-19H2,(H,36,37)(H,38,40)
InChIKeyBKZRZDZTQLUCEE-UHFFFAOYSA-N
XLogP6.16
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.56
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide?
The IUPAC name of N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide (CID 20773395) is N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide is O=C(Nc1ccc(C(OCCN2CCCCC2)(C(F)(F)F)C(F)(F)F)cc1)c1cccnc1NCc1ccncc1.
What is the InChIKey of N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide?
The InChIKey is BKZRZDZTQLUCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F6N5O2/c29-27(30,31)26(28(32,33)34,41-18-17-39-15-2-1-3-16-39)21-6-8-22(9-7-21)38-25(40)23-5-4-12-36-24(23)37-19-20-10-13-35-14-11-20/h4-14H,1-3,15-19H2,(H,36,37)(H,38,40).
What are the key properties of N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide?
N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide has a molecular weight of 581.56 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 20773395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).