(4,4-difluoropiperidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone

C17H19F5N4O2 — CID 58168884

IUPAC(4,4-difluoropiperidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(N[C@@H]2C[C@@H]3CC[C@H]2O3)nc1C(F)(F)F)N1CCC(F)(F)CC1
InChIInChI=1S/C17H19F5N4O2/c18-16(19)3-5-26(6-4-16)14(27)10-8-23-15(25-13(10)17(20,21)22)24-11-7-9-1-2-12(11)28-9/h8-9,11-12H,1-7H2,(H,23,24,25)/t9-,11+,12+/m0/s1
InChIKeyWPIOOLLIANORSM-MVWJERBFSA-N
MW406.36 g/mol
LogP3.10
Rot. Bonds3

About (4,4-difluoropiperidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone

(4,4-difluoropiperidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone (PubChem CID 58168884) has the molecular formula C17H19F5N4O2 and a molecular weight of 406.36 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
PubChem CID58168884
Molecular FormulaC17H19F5N4O2
Molecular Weight406.36 g/mol
Exact Mass406.14
IUPAC Name(4,4-difluoropiperidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(N[C@@H]2C[C@@H]3CC[C@H]2O3)nc1C(F)(F)F)N1CCC(F)(F)CC1
InChIInChI=1S/C17H19F5N4O2/c18-16(19)3-5-26(6-4-16)14(27)10-8-23-15(25-13(10)17(20,21)22)24-11-7-9-1-2-12(11)28-9/h8-9,11-12H,1-7H2,(H,23,24,25)/t9-,11+,12+/m0/s1
InChIKeyWPIOOLLIANORSM-MVWJERBFSA-N
XLogP3.10
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4,4-difluoropiperidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone with MolForge

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Related Compounds

N-{[8-(5-acetyl-4-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide
CID 72912414
N-[rac-7-(dimethylamino)-2-oxabicyclo[3.2.0]hept-6-yl]-4-methyl-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 91762934
[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 58168699
methyl 2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 58168716
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 58168717
[2-[(1-Methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 58168718
2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 58168744
[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone
CID 58168748
morpholin-4-yl-[2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 58168756
morpholin-4-yl-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 58168757
(3,3-difluoropyrrolidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 58168804
[2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 58168812

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone (CID 58168884) is (4,4-difluoropiperidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone is O=C(c1cnc(N[C@@H]2C[C@@H]3CC[C@H]2O3)nc1C(F)(F)F)N1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
The InChIKey is WPIOOLLIANORSM-MVWJERBFSA-N. The full InChI is InChI=1S/C17H19F5N4O2/c18-16(19)3-5-26(6-4-16)14(27)10-8-23-15(25-13(10)17(20,21)22)24-11-7-9-1-2-12(11)28-9/h8-9,11-12H,1-7H2,(H,23,24,25)/t9-,11+,12+/m0/s1.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone has a molecular weight of 406.36 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 58168884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).