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

C26H26F3N3O4 — CID 171558630

IUPACN-[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H26F3N3O4/c1-25(2)35-23-19(31-22-13-30-12-21(32-22)26(27,28)29)14-34-20(24(23)36-25)15-33-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-13,19-20,23-24H,14-15H2,1-2H3,(H,31,32)/t19-,20+,23+,24-/m0/s1
InChIKeyZRINKHAENCCPMM-TYJFDUFHSA-N
MW501.51 g/mol
LogP4.94
Rot. Bonds6

About 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

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 (PubChem CID 171558630) has the molecular formula C26H26F3N3O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID171558630
Molecular FormulaC26H26F3N3O4
Molecular Weight501.51 g/mol
Exact Mass501.19
IUPAC NameN-[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H26F3N3O4/c1-25(2)35-23-19(31-22-13-30-12-21(32-22)26(27,28)29)14-34-20(24(23)36-25)15-33-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-13,19-20,23-24H,14-15H2,1-2H3,(H,31,32)/t19-,20+,23+,24-/m0/s1
InChIKeyZRINKHAENCCPMM-TYJFDUFHSA-N
XLogP4.94
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxymethyl]phenoxy]acetic acid
CID 167221970
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
methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]phenyl]benzoate
CID 171556610
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
benzyl 4-[5-[[(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]pyrazin-2-yl]piperazine-1-carboxylate
CID 171557078
tert-butyl 2-[4-[2-[[(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]methylamino]-2-oxoethyl]phenoxy]acetate
CID 171557440
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
4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]phenyl]benzoic acid
CID 171557688
benzyl 4-[5-[[(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]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 171557725
tert-butyl 2-[3-[2-[[(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]methylamino]-2-oxoethyl]phenoxy]acetate
CID 171557945

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2COc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is ZRINKHAENCCPMM-TYJFDUFHSA-N. The full InChI is InChI=1S/C26H26F3N3O4/c1-25(2)35-23-19(31-22-13-30-12-21(32-22)26(27,28)29)14-34-20(24(23)36-25)15-33-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-13,19-20,23-24H,14-15H2,1-2H3,(H,31,32)/t19-,20+,23+,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 501.51 g/mol, XLogP of 4.94, 6 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-[(4-phenylphenoxy)methyl]-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 171558630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).