[(2S)-2-ethyl-5,5-difluoropiperidin-1-yl]-[3-fluoro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]-2-pyridinyl]methanone

C19H18F6N4O2 — CID 170192188

IUPAC[(2S)-2-ethyl-5,5-difluoropiperidin-1-yl]-[3-fluoro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]-2-pyridinyl]methanone
SMILESCC[C@H]1CCC(F)(F)CN1C(=O)c1nc(Nc2cc(OC(F)(F)F)ccn2)ccc1F
InChIInChI=1S/C19H18F6N4O2/c1-2-11-5-7-18(21,22)10-29(11)17(30)16-13(20)3-4-14(28-16)27-15-9-12(6-8-26-15)31-19(23,24)25/h3-4,6,8-9,11H,2,5,7,10H2,1H3,(H,26,27,28)/t11-/m0/s1
InChIKeyCMLNDPKJSXDUEO-NSHDSACASA-N
MW448.37 g/mol
LogP4.91
Rot. Bonds5

About [(2S)-2-ethyl-5,5-difluoropiperidin-1-yl]-[3-fluoro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]-2-pyridinyl]methanone

[(2S)-2-ethyl-5,5-difluoropiperidin-1-yl]-[3-fluoro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]-2-pyridinyl]methanone (PubChem CID 170192188) has the molecular formula C19H18F6N4O2 and a molecular weight of 448.37 g/mol. Its IUPAC name is [(2S)-2-ethyl-5,5-difluoropiperidin-1-yl]-[3-fluoro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(2S)-2-ethyl-5,5-difluoropiperidin-1-yl]-[3-fluoro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]-2-pyridinyl]methanone
PubChem CID170192188
Molecular FormulaC19H18F6N4O2
Molecular Weight448.37 g/mol
Exact Mass448.13
IUPAC Name[(2S)-2-ethyl-5,5-difluoropiperidin-1-yl]-[3-fluoro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]-2-pyridinyl]methanone
SMILESCC[C@H]1CCC(F)(F)CN1C(=O)c1nc(Nc2cc(OC(F)(F)F)ccn2)ccc1F
InChIInChI=1S/C19H18F6N4O2/c1-2-11-5-7-18(21,22)10-29(11)17(30)16-13(20)3-4-14(28-16)27-15-9-12(6-8-26-15)31-19(23,24)25/h3-4,6,8-9,11H,2,5,7,10H2,1H3,(H,26,27,28)/t11-/m0/s1
InChIKeyCMLNDPKJSXDUEO-NSHDSACASA-N
XLogP4.91
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-ethyl-5,5-difluoropiperidin-1-yl]-[3-fluoro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]-2-pyridinyl]methanone?
The IUPAC name of [(2S)-2-ethyl-5,5-difluoropiperidin-1-yl]-[3-fluoro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]-2-pyridinyl]methanone (CID 170192188) is [(2S)-2-ethyl-5,5-difluoropiperidin-1-yl]-[3-fluoro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]-2-pyridinyl]methanone.
What is the SMILES notation for [(2S)-2-ethyl-5,5-difluoropiperidin-1-yl]-[3-fluoro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]-2-pyridinyl]methanone?
The canonical SMILES for [(2S)-2-ethyl-5,5-difluoropiperidin-1-yl]-[3-fluoro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]-2-pyridinyl]methanone is CC[C@H]1CCC(F)(F)CN1C(=O)c1nc(Nc2cc(OC(F)(F)F)ccn2)ccc1F.
What is the InChIKey of [(2S)-2-ethyl-5,5-difluoropiperidin-1-yl]-[3-fluoro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]-2-pyridinyl]methanone?
The InChIKey is CMLNDPKJSXDUEO-NSHDSACASA-N. The full InChI is InChI=1S/C19H18F6N4O2/c1-2-11-5-7-18(21,22)10-29(11)17(30)16-13(20)3-4-14(28-16)27-15-9-12(6-8-26-15)31-19(23,24)25/h3-4,6,8-9,11H,2,5,7,10H2,1H3,(H,26,27,28)/t11-/m0/s1.
What are the key properties of [(2S)-2-ethyl-5,5-difluoropiperidin-1-yl]-[3-fluoro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]-2-pyridinyl]methanone?
[(2S)-2-ethyl-5,5-difluoropiperidin-1-yl]-[3-fluoro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]-2-pyridinyl]methanone has a molecular weight of 448.37 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-ethyl-5,5-difluoropiperidin-1-yl]-[3-fluoro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]-2-pyridinyl]methanone is sourced from PubChem (CID 170192188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).