N-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide

C28H31F3N6O2 — CID 42629216

IUPACN-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide
SMILESO=C(NC1CCN(Cc2cncnc2)CC1)c1ccc(OC2CCN(c3ccc(C(F)(F)F)cc3)CC2)cn1
InChIInChI=1S/C28H31F3N6O2/c29-28(30,31)21-1-3-23(4-2-21)37-13-9-24(10-14-37)39-25-5-6-26(34-17-25)27(38)35-22-7-11-36(12-8-22)18-20-15-32-19-33-16-20/h1-6,15-17,19,22,24H,7-14,18H2,(H,35,38)
InChIKeyRNQNOOGCQPPTBY-UHFFFAOYSA-N
MW540.59 g/mol
LogP4.33
Rot. Bonds7

About N-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide

N-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide (PubChem CID 42629216) has the molecular formula C28H31F3N6O2 and a molecular weight of 540.59 g/mol. Its IUPAC name is N-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide
PubChem CID42629216
Molecular FormulaC28H31F3N6O2
Molecular Weight540.59 g/mol
Exact Mass540.25
IUPAC NameN-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide
SMILESO=C(NC1CCN(Cc2cncnc2)CC1)c1ccc(OC2CCN(c3ccc(C(F)(F)F)cc3)CC2)cn1
InChIInChI=1S/C28H31F3N6O2/c29-28(30,31)21-1-3-23(4-2-21)37-13-9-24(10-14-37)39-25-5-6-26(34-17-25)27(38)35-22-7-11-36(12-8-22)18-20-15-32-19-33-16-20/h1-6,15-17,19,22,24H,7-14,18H2,(H,35,38)
InChIKeyRNQNOOGCQPPTBY-UHFFFAOYSA-N
XLogP4.33
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide?
The IUPAC name of N-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide (CID 42629216) is N-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide.
What is the SMILES notation for N-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide?
The canonical SMILES for N-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide is O=C(NC1CCN(Cc2cncnc2)CC1)c1ccc(OC2CCN(c3ccc(C(F)(F)F)cc3)CC2)cn1.
What is the InChIKey of N-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide?
The InChIKey is RNQNOOGCQPPTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O2/c29-28(30,31)21-1-3-23(4-2-21)37-13-9-24(10-14-37)39-25-5-6-26(34-17-25)27(38)35-22-7-11-36(12-8-22)18-20-15-32-19-33-16-20/h1-6,15-17,19,22,24H,7-14,18H2,(H,35,38).
What are the key properties of N-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide?
N-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide has a molecular weight of 540.59 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide is sourced from PubChem (CID 42629216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).