[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(4-benzylphenyl)methanone

C27H27F3N4O3 — CID 171558750

IUPAC[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(4-benzylphenyl)methanone
SMILESCC1(C)O[C@@H]2[C@@H](Nc3cncc(C(F)(F)F)n3)CN(C(=O)c3ccc(Cc4ccccc4)cc3)C[C@@H]2O1
InChIInChI=1S/C27H27F3N4O3/c1-26(2)36-21-16-34(25(35)19-10-8-18(9-11-19)12-17-6-4-3-5-7-17)15-20(24(21)37-26)32-23-14-31-13-22(33-23)27(28,29)30/h3-11,13-14,20-21,24H,12,15-16H2,1-2H3,(H,32,33)/t20-,21-,24+/m0/s1
InChIKeyLBVZUKZVYVGFAH-AWRGLXIESA-N
MW512.53 g/mol
LogP4.54
Rot. Bonds5

About [(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(4-benzylphenyl)methanone

[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(4-benzylphenyl)methanone (PubChem CID 171558750) has the molecular formula C27H27F3N4O3 and a molecular weight of 512.53 g/mol. Its IUPAC name is [(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(4-benzylphenyl)methanone.

Molecular Properties

Compound Name[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(4-benzylphenyl)methanone
PubChem CID171558750
Molecular FormulaC27H27F3N4O3
Molecular Weight512.53 g/mol
Exact Mass512.20
IUPAC Name[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(4-benzylphenyl)methanone
SMILESCC1(C)O[C@@H]2[C@@H](Nc3cncc(C(F)(F)F)n3)CN(C(=O)c3ccc(Cc4ccccc4)cc3)C[C@@H]2O1
InChIInChI=1S/C27H27F3N4O3/c1-26(2)36-21-16-34(25(35)19-10-8-18(9-11-19)12-17-6-4-3-5-7-17)15-20(24(21)37-26)32-23-14-31-13-22(33-23)27(28,29)30/h3-11,13-14,20-21,24H,12,15-16H2,1-2H3,(H,32,33)/t20-,21-,24+/m0/s1
InChIKeyLBVZUKZVYVGFAH-AWRGLXIESA-N
XLogP4.54
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(4-benzylphenyl)methanone with MolForge

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Related Compounds

[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[4-(1-hydroxyethenyl)phenyl]methanone
CID 171558492
benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 171557863
N-[[(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]quinazoline-6-carboxamide
CID 171557729
tert-butyl 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]methylcarbamoyl]piperazine-1-carboxylate
CID 170982735
ethyl 2-[[(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]pyrimidine-5-carboxylate
CID 171558154
N-[[(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]-3-[3-[3-[[(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]-3-oxopropoxy]-2-aminopropoxy]propanamide
CID 171556693
(3aS,7S,7aR)-N'-acetyl-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbohydrazide
CID 171557988
1-benzyl-2-ethylpiperidine-3,4-diol;ethane;N-methyl-6-(trifluoromethyl)pyrazin-2-amine
CID 178007680
phenyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]methanone
CID 33497333
benzyl N-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]carbamate
CID 170982679
(3,4-dihydroxypiperidin-1-yl)-(4-phenylphenyl)methanone;ethane;6-(trifluoromethyl)pyrazin-2-amine
CID 178007758
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridine-4-carboxamide
CID 171557636

Frequently Asked Questions

What is the IUPAC name of [(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(4-benzylphenyl)methanone?
The IUPAC name of [(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(4-benzylphenyl)methanone (CID 171558750) is [(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(4-benzylphenyl)methanone.
What is the SMILES notation for [(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(4-benzylphenyl)methanone?
The canonical SMILES for [(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(4-benzylphenyl)methanone is CC1(C)O[C@@H]2[C@@H](Nc3cncc(C(F)(F)F)n3)CN(C(=O)c3ccc(Cc4ccccc4)cc3)C[C@@H]2O1.
What is the InChIKey of [(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(4-benzylphenyl)methanone?
The InChIKey is LBVZUKZVYVGFAH-AWRGLXIESA-N. The full InChI is InChI=1S/C27H27F3N4O3/c1-26(2)36-21-16-34(25(35)19-10-8-18(9-11-19)12-17-6-4-3-5-7-17)15-20(24(21)37-26)32-23-14-31-13-22(33-23)27(28,29)30/h3-11,13-14,20-21,24H,12,15-16H2,1-2H3,(H,32,33)/t20-,21-,24+/m0/s1.
What are the key properties of [(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(4-benzylphenyl)methanone?
[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(4-benzylphenyl)methanone has a molecular weight of 512.53 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(4-benzylphenyl)methanone is sourced from PubChem (CID 171558750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).