4-fluoro-N-[(1R)-1-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]ethyl]benzamide

C22H19F4N5O — CID 162666191

IUPAC4-fluoro-N-[(1R)-1-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C22H19F4N5O/c1-13(28-20(32)14-4-6-15(23)7-5-14)16-8-9-18-17(29-16)3-2-12-31(18)19-10-11-27-21(30-19)22(24,25)26/h4-11,13H,2-3,12H2,1H3,(H,28,32)/t13-/m1/s1
InChIKeyJWFIEPIJVSHHJT-CYBMUJFWSA-N
MW445.42 g/mol
LogP4.60
Rot. Bonds4

About 4-fluoro-N-[(1R)-1-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]ethyl]benzamide

4-fluoro-N-[(1R)-1-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]ethyl]benzamide (PubChem CID 162666191) has the molecular formula C22H19F4N5O and a molecular weight of 445.42 g/mol. Its IUPAC name is 4-fluoro-N-[(1R)-1-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(1R)-1-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]ethyl]benzamide
PubChem CID162666191
Molecular FormulaC22H19F4N5O
Molecular Weight445.42 g/mol
Exact Mass445.15
IUPAC Name4-fluoro-N-[(1R)-1-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C22H19F4N5O/c1-13(28-20(32)14-4-6-15(23)7-5-14)16-8-9-18-17(29-16)3-2-12-31(18)19-10-11-27-21(30-19)22(24,25)26/h4-11,13H,2-3,12H2,1H3,(H,28,32)/t13-/m1/s1
InChIKeyJWFIEPIJVSHHJT-CYBMUJFWSA-N
XLogP4.60
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1R)-1-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]ethyl]benzamide?
The IUPAC name of 4-fluoro-N-[(1R)-1-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]ethyl]benzamide (CID 162666191) is 4-fluoro-N-[(1R)-1-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(1R)-1-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[(1R)-1-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]ethyl]benzamide is C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2c1ccnc(C(F)(F)F)n1.
What is the InChIKey of 4-fluoro-N-[(1R)-1-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]ethyl]benzamide?
The InChIKey is JWFIEPIJVSHHJT-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H19F4N5O/c1-13(28-20(32)14-4-6-15(23)7-5-14)16-8-9-18-17(29-16)3-2-12-31(18)19-10-11-27-21(30-19)22(24,25)26/h4-11,13H,2-3,12H2,1H3,(H,28,32)/t13-/m1/s1.
What are the key properties of 4-fluoro-N-[(1R)-1-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]ethyl]benzamide?
4-fluoro-N-[(1R)-1-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]ethyl]benzamide has a molecular weight of 445.42 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1R)-1-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]ethyl]benzamide is sourced from PubChem (CID 162666191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).