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

C22H27F3N4O4 — CID 171556678

IUPACN-[(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
SMILESCOc1cccc(N(C)CC2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@@H]23)c1
InChIInChI=1S/C22H27F3N4O4/c1-21(2)32-19-15(27-18-10-26-9-17(28-18)22(23,24)25)12-31-16(20(19)33-21)11-29(3)13-6-5-7-14(8-13)30-4/h5-10,15-16,19-20H,11-12H2,1-4H3,(H,27,28)/t15-,16?,19+,20-/m0/s1
InChIKeyPRUGCDFAHRGFDP-NYZIJIBMSA-N
MW468.48 g/mol
LogP3.34
Rot. Bonds6

About 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

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 (PubChem CID 171556678) has the molecular formula C22H27F3N4O4 and a molecular weight of 468.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID171556678
Molecular FormulaC22H27F3N4O4
Molecular Weight468.48 g/mol
Exact Mass468.20
IUPAC NameN-[(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
SMILESCOc1cccc(N(C)CC2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@@H]23)c1
InChIInChI=1S/C22H27F3N4O4/c1-21(2)32-19-15(27-18-10-26-9-17(28-18)22(23,24)25)12-31-16(20(19)33-21)11-29(3)13-6-5-7-14(8-13)30-4/h5-10,15-16,19-20H,11-12H2,1-4H3,(H,27,28)/t15-,16?,19+,20-/m0/s1
InChIKeyPRUGCDFAHRGFDP-NYZIJIBMSA-N
XLogP3.34
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

1-methyl-2-N-(oxolan-2-ylmethyl)-6-N-[3-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine
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CID 124120883
7,8-dimethyl-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethoxy)phenyl]-3,6,7,8a-tetrahydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 144890360
(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
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(N-methylanilino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167222149
(2R,3R,4R,5S)-2-[(3-hydroxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167222183
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-[(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(N(C)CC2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@@H]23)c1.
What is the InChIKey of 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?
The InChIKey is PRUGCDFAHRGFDP-NYZIJIBMSA-N. The full InChI is InChI=1S/C22H27F3N4O4/c1-21(2)32-19-15(27-18-10-26-9-17(28-18)22(23,24)25)12-31-16(20(19)33-21)11-29(3)13-6-5-7-14(8-13)30-4/h5-10,15-16,19-20H,11-12H2,1-4H3,(H,27,28)/t15-,16?,19+,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 468.48 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171556678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).