4-[4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoyl]phenyl]benzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine

C30H35F3N4O6 — CID 171557826

IUPAC4-[4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoyl]phenyl]benzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine
SMILESCC.CC1(C)OC2CCOC(CNC(=O)c3ccc(-c4ccc(C(=O)O)cc4)cc3)C2O1.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C23H25NO6.C5H4F3N3.C2H6/c1-23(2)29-18-11-12-28-19(20(18)30-23)13-24-21(25)16-7-3-14(4-8-16)15-5-9-17(10-6-15)22(26)27;6-5(7,8)3-1-10-2-4(9)11-3;1-2/h3-10,18-20H,11-13H2,1-2H3,(H,24,25)(H,26,27);1-2H,(H2,9,11);1-2H3
InChIKeyUSMKQVZCSHTQME-UHFFFAOYSA-N
MW604.63 g/mol
LogP5.19
Rot. Bonds5

About 4-[4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoyl]phenyl]benzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine

4-[4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoyl]phenyl]benzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171557826) has the molecular formula C30H35F3N4O6 and a molecular weight of 604.63 g/mol. Its IUPAC name is 4-[4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoyl]phenyl]benzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name4-[4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoyl]phenyl]benzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171557826
Molecular FormulaC30H35F3N4O6
Molecular Weight604.63 g/mol
Exact Mass604.25
IUPAC Name4-[4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoyl]phenyl]benzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine
SMILESCC.CC1(C)OC2CCOC(CNC(=O)c3ccc(-c4ccc(C(=O)O)cc4)cc3)C2O1.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C23H25NO6.C5H4F3N3.C2H6/c1-23(2)29-18-11-12-28-19(20(18)30-23)13-24-21(25)16-7-3-14(4-8-16)15-5-9-17(10-6-15)22(26)27;6-5(7,8)3-1-10-2-4(9)11-3;1-2/h3-10,18-20H,11-13H2,1-2H3,(H,24,25)(H,26,27);1-2H,(H2,9,11);1-2H3
InChIKeyUSMKQVZCSHTQME-UHFFFAOYSA-N
XLogP5.19
TPSA145.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.63
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoyl]phenyl]benzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine with MolForge

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Related Compounds

4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(2S)-2-hydroxy-2-phenylethyl]benzamide
CID 118045839
4-[5-Amino-6-[4-(morpholine-4-carbonyl)phenyl]pyrazin-2-yl]benzoic acid
CID 172433259
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-(2-hydroxy-2-phenylethyl)benzamide
CID 118045841
7-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]-9-oxofluorene-2-carboxylic acid
CID 167221466
4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoic acid
CID 167221481
4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoic acid
CID 167221741
N-[(3,4-dihydroxyoxan-2-yl)methyl]-4-phenylbenzamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171556590
4-N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]benzene-1,4-dicarboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171556611
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-phenylbenzamide
CID 171556622
2-cyano-N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-3,4-dihydro-1H-2-benzoborinine-6-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171556689
4-N-[(3,4-dihydroxyoxan-2-yl)methyl]benzene-1,4-dicarboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171556691
4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]benzoic acid
CID 171556698

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoyl]phenyl]benzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of 4-[4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoyl]phenyl]benzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine (CID 171557826) is 4-[4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoyl]phenyl]benzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for 4-[4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoyl]phenyl]benzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for 4-[4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoyl]phenyl]benzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine is CC.CC1(C)OC2CCOC(CNC(=O)c3ccc(-c4ccc(C(=O)O)cc4)cc3)C2O1.Nc1cncc(C(F)(F)F)n1.
What is the InChIKey of 4-[4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoyl]phenyl]benzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is USMKQVZCSHTQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6.C5H4F3N3.C2H6/c1-23(2)29-18-11-12-28-19(20(18)30-23)13-24-21(25)16-7-3-14(4-8-16)15-5-9-17(10-6-15)22(26)27;6-5(7,8)3-1-10-2-4(9)11-3;1-2/h3-10,18-20H,11-13H2,1-2H3,(H,24,25)(H,26,27);1-2H,(H2,9,11);1-2H3.
What are the key properties of 4-[4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoyl]phenyl]benzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine?
4-[4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoyl]phenyl]benzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 604.63 g/mol, XLogP of 5.19, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoyl]phenyl]benzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171557826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).