(2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-1-one

C17H27F5N2O3 — CID 164605044

IUPAC(2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-1-one
SMILESC[C@@H](OCC1CCC(F)(F)CC1)[C@H](N)C(=O)N1CCC(OC(F)(F)F)CC1
InChIInChI=1S/C17H27F5N2O3/c1-11(26-10-12-2-6-16(18,19)7-3-12)14(23)15(25)24-8-4-13(5-9-24)27-17(20,21)22/h11-14H,2-10,23H2,1H3/t11-,14+/m1/s1
InChIKeyMLTCFWUUTABXCU-RISCZKNCSA-N
MW402.40 g/mol
LogP3.07
Rot. Bonds6

About (2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-1-one

(2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-1-one (PubChem CID 164605044) has the molecular formula C17H27F5N2O3 and a molecular weight of 402.40 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-1-one
PubChem CID164605044
Molecular FormulaC17H27F5N2O3
Molecular Weight402.40 g/mol
Exact Mass402.19
IUPAC Name(2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-1-one
SMILESC[C@@H](OCC1CCC(F)(F)CC1)[C@H](N)C(=O)N1CCC(OC(F)(F)F)CC1
InChIInChI=1S/C17H27F5N2O3/c1-11(26-10-12-2-6-16(18,19)7-3-12)14(23)15(25)24-8-4-13(5-9-24)27-17(20,21)22/h11-14H,2-10,23H2,1H3/t11-,14+/m1/s1
InChIKeyMLTCFWUUTABXCU-RISCZKNCSA-N
XLogP3.07
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-Amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one
CID 162606109
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide;ethane
CID 164603899
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide
CID 164603900
(2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-dimethylpiperidin-1-yl)butan-1-one
CID 164604108
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]acetamide
CID 164604109
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-oxobutan-2-yl]acetamide
CID 164604383
(2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-morpholin-4-ylbutan-1-one
CID 164604473
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-morpholin-4-yl-1-oxobutan-2-yl]acetamide
CID 164604550
(2S,3R)-2-amino-N-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methoxy]butanamide
CID 164604591
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-oxobutan-2-yl]acetamide
CID 164604815
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]acetamide;ethane
CID 164604854
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]acetamide
CID 164604855

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-1-one?
The IUPAC name of (2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-1-one (CID 164605044) is (2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-1-one.
What is the SMILES notation for (2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-1-one?
The canonical SMILES for (2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-1-one is C[C@@H](OCC1CCC(F)(F)CC1)[C@H](N)C(=O)N1CCC(OC(F)(F)F)CC1.
What is the InChIKey of (2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-1-one?
The InChIKey is MLTCFWUUTABXCU-RISCZKNCSA-N. The full InChI is InChI=1S/C17H27F5N2O3/c1-11(26-10-12-2-6-16(18,19)7-3-12)14(23)15(25)24-8-4-13(5-9-24)27-17(20,21)22/h11-14H,2-10,23H2,1H3/t11-,14+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-1-one?
(2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-1-one has a molecular weight of 402.40 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 164605044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).