[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]carbamic acid

C15H18F3N3O6 — CID 174220049

IUPAC[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]carbamic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](N(C(=O)O)c1nccc(C(F)(F)F)n1)CO[C@@H]2CO
InChIInChI=1S/C15H18F3N3O6/c1-14(2)26-10-7(6-25-8(5-22)11(10)27-14)21(13(23)24)12-19-4-3-9(20-12)15(16,17)18/h3-4,7-8,10-11,22H,5-6H2,1-2H3,(H,23,24)/t7-,8+,10+,11-/m0/s1
InChIKeySDSIZXIZHPJAAM-URPMGSGRSA-N
MW393.32 g/mol
LogP1.26
Rot. Bonds3

About [(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]carbamic acid

[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]carbamic acid (PubChem CID 174220049) has the molecular formula C15H18F3N3O6 and a molecular weight of 393.32 g/mol. Its IUPAC name is [(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]carbamic acid.

Molecular Properties

Compound Name[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]carbamic acid
PubChem CID174220049
Molecular FormulaC15H18F3N3O6
Molecular Weight393.32 g/mol
Exact Mass393.11
IUPAC Name[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]carbamic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](N(C(=O)O)c1nccc(C(F)(F)F)n1)CO[C@@H]2CO
InChIInChI=1S/C15H18F3N3O6/c1-14(2)26-10-7(6-25-8(5-22)11(10)27-14)21(13(23)24)12-19-4-3-9(20-12)15(16,17)18/h3-4,7-8,10-11,22H,5-6H2,1-2H3,(H,23,24)/t7-,8+,10+,11-/m0/s1
InChIKeySDSIZXIZHPJAAM-URPMGSGRSA-N
XLogP1.26
TPSA114.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]carbamic acid with MolForge

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180153
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180234
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167408535
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167408654
(2R,3R,4R,5S)-5-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 168087400
(2R,3R,4R,5S)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 168087405
(2R,3R,4R,5S)-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180198
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(oxiran-2-ylmethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167221419
[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 167221688
2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 167221771
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167222038
tert-butyl N-[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]carbamate
CID 167222136

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]carbamic acid?
The IUPAC name of [(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]carbamic acid (CID 174220049) is [(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]carbamic acid.
What is the SMILES notation for [(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]carbamic acid?
The canonical SMILES for [(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]carbamic acid is CC1(C)O[C@@H]2[C@H](O1)[C@@H](N(C(=O)O)c1nccc(C(F)(F)F)n1)CO[C@@H]2CO.
What is the InChIKey of [(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]carbamic acid?
The InChIKey is SDSIZXIZHPJAAM-URPMGSGRSA-N. The full InChI is InChI=1S/C15H18F3N3O6/c1-14(2)26-10-7(6-25-8(5-22)11(10)27-14)21(13(23)24)12-19-4-3-9(20-12)15(16,17)18/h3-4,7-8,10-11,22H,5-6H2,1-2H3,(H,23,24)/t7-,8+,10+,11-/m0/s1.
What are the key properties of [(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]carbamic acid?
[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]carbamic acid has a molecular weight of 393.32 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]carbamic acid is sourced from PubChem (CID 174220049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).