4-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide

C18H17F3N4O — CID 143666594

IUPAC4-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide
SMILESNC(=O)c1ccc(N2C[C@H]3C[C@@H]2CN3c2cc(C(F)(F)F)ccn2)cc1
InChIInChI=1S/C18H17F3N4O/c19-18(20,21)12-5-6-23-16(7-12)25-10-14-8-15(25)9-24(14)13-3-1-11(2-4-13)17(22)26/h1-7,14-15H,8-10H2,(H2,22,26)/t14-,15-/m1/s1
InChIKeyJTGVWUZOVOAACB-HUUCEWRRSA-N
MW362.36 g/mol
LogP2.67
Rot. Bonds3

About 4-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide

4-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide (PubChem CID 143666594) has the molecular formula C18H17F3N4O and a molecular weight of 362.36 g/mol. Its IUPAC name is 4-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide.

Molecular Properties

Compound Name4-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide
PubChem CID143666594
Molecular FormulaC18H17F3N4O
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name4-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide
SMILESNC(=O)c1ccc(N2C[C@H]3C[C@@H]2CN3c2cc(C(F)(F)F)ccn2)cc1
InChIInChI=1S/C18H17F3N4O/c19-18(20,21)12-5-6-23-16(7-12)25-10-14-8-15(25)9-24(14)13-3-1-11(2-4-13)17(22)26/h1-7,14-15H,8-10H2,(H2,22,26)/t14-,15-/m1/s1
InChIKeyJTGVWUZOVOAACB-HUUCEWRRSA-N
XLogP2.67
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide?
The IUPAC name of 4-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide (CID 143666594) is 4-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide.
What is the SMILES notation for 4-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide?
The canonical SMILES for 4-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide is NC(=O)c1ccc(N2C[C@H]3C[C@@H]2CN3c2cc(C(F)(F)F)ccn2)cc1.
What is the InChIKey of 4-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide?
The InChIKey is JTGVWUZOVOAACB-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H17F3N4O/c19-18(20,21)12-5-6-23-16(7-12)25-10-14-8-15(25)9-24(14)13-3-1-11(2-4-13)17(22)26/h1-7,14-15H,8-10H2,(H2,22,26)/t14-,15-/m1/s1.
What are the key properties of 4-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide?
4-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide has a molecular weight of 362.36 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide is sourced from PubChem (CID 143666594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).