N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-(phenoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine

C20H22F3N3O4 — CID 171557650

IUPACN-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-(phenoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2COc1ccccc1
InChIInChI=1S/C20H22F3N3O4/c1-19(2)29-17-13(25-16-9-24-8-15(26-16)20(21,22)23)10-28-14(18(17)30-19)11-27-12-6-4-3-5-7-12/h3-9,13-14,17-18H,10-11H2,1-2H3,(H,25,26)/t13-,14+,17+,18-/m0/s1
InChIKeyOUWLVUUPFFUDLU-JFTQMJAMSA-N
MW425.41 g/mol
LogP3.27
Rot. Bonds5

About N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-(phenoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine

N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-(phenoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171557650) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-(phenoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-(phenoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171557650
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC NameN-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-(phenoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2COc1ccccc1
InChIInChI=1S/C20H22F3N3O4/c1-19(2)29-17-13(25-16-9-24-8-15(26-16)20(21,22)23)10-28-14(18(17)30-19)11-27-12-6-4-3-5-7-12/h3-9,13-14,17-18H,10-11H2,1-2H3,(H,25,26)/t13-,14+,17+,18-/m0/s1
InChIKeyOUWLVUUPFFUDLU-JFTQMJAMSA-N
XLogP3.27
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-(phenoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine with MolForge

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Related Compounds

(2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]acetate
CID 167221717
(2R,3R,4R,5S)-2-[(3-methoxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221748
N-[(3aS,4R,7S,7aR)-4-[(3-methoxy-N-methylanilino)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167222001
2-[4-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxymethyl]phenoxy]acetic acid
CID 170982739
2-[4-[[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 170982750
N-[(3aS,7S,7aR)-4-[(3-methoxy-N-methylanilino)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171556678
(3aS,7S,7aR)-2,2-dimethyl-5-pyrazin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 171558010
6-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyridazine-3-carbonitrile
CID 171558399
(2R,3R,4R,5S)-2-(phenoxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558510
N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(4-phenylphenoxy)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171558630
(3'S,4'R,5'R)-5-[(4-propan-2-ylphenyl)methyl]-5'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,6'-oxane]-3',4'-diol
CID 171558675
2-[(3-methoxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 175540808

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-(phenoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-(phenoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine (CID 171557650) is N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-(phenoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-(phenoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-(phenoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2COc1ccccc1.
What is the InChIKey of N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-(phenoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is OUWLVUUPFFUDLU-JFTQMJAMSA-N. The full InChI is InChI=1S/C20H22F3N3O4/c1-19(2)29-17-13(25-16-9-24-8-15(26-16)20(21,22)23)10-28-14(18(17)30-19)11-27-12-6-4-3-5-7-12/h3-9,13-14,17-18H,10-11H2,1-2H3,(H,25,26)/t13-,14+,17+,18-/m0/s1.
What are the key properties of N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-(phenoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?
N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-(phenoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 425.41 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-(phenoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171557650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).