N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-4-phenylbenzamide;6-(trifluoromethyl)pyrazin-2-amine

C27H29F3N4O4 — CID 171557398

IUPACN-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-4-phenylbenzamide;6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)OC2CCOC(CNC(=O)c3ccc(-c4ccccc4)cc3)C2O1.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C22H25NO4.C5H4F3N3/c1-22(2)26-18-12-13-25-19(20(18)27-22)14-23-21(24)17-10-8-16(9-11-17)15-6-4-3-5-7-15;6-5(7,8)3-1-10-2-4(9)11-3/h3-11,18-20H,12-14H2,1-2H3,(H,23,24);1-2H,(H2,9,11)
InChIKeyBSKWQUVOZGYVOO-UHFFFAOYSA-N
MW530.55 g/mol
LogP4.47
Rot. Bonds4

About N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-4-phenylbenzamide;6-(trifluoromethyl)pyrazin-2-amine

N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-4-phenylbenzamide;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171557398) has the molecular formula C27H29F3N4O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-4-phenylbenzamide;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-4-phenylbenzamide;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171557398
Molecular FormulaC27H29F3N4O4
Molecular Weight530.55 g/mol
Exact Mass530.21
IUPAC NameN-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-4-phenylbenzamide;6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)OC2CCOC(CNC(=O)c3ccc(-c4ccccc4)cc3)C2O1.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C22H25NO4.C5H4F3N3/c1-22(2)26-18-12-13-25-19(20(18)27-22)14-23-21(24)17-10-8-16(9-11-17)15-6-4-3-5-7-15;6-5(7,8)3-1-10-2-4(9)11-3/h3-11,18-20H,12-14H2,1-2H3,(H,23,24);1-2H,(H2,9,11)
InChIKeyBSKWQUVOZGYVOO-UHFFFAOYSA-N
XLogP4.47
TPSA108.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-(3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl)-N-benzyl-2-fluorobenzamide
CID 118045293
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
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide
CID 167221949
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
tert-butyl 6-[[(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]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 171556738
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]methyl]-3H-isoindol-1-one
CID 171556742
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[4-(ethylsulfanylmethyl)phenyl]benzamide
CID 171556936
4-[4-[(3,4-Dihydroxyoxan-2-yl)methylcarbamoyl]phenyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine
CID 171556940

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-4-phenylbenzamide;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-4-phenylbenzamide;6-(trifluoromethyl)pyrazin-2-amine (CID 171557398) is N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-4-phenylbenzamide;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-4-phenylbenzamide;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-4-phenylbenzamide;6-(trifluoromethyl)pyrazin-2-amine is CC1(C)OC2CCOC(CNC(=O)c3ccc(-c4ccccc4)cc3)C2O1.Nc1cncc(C(F)(F)F)n1.
What is the InChIKey of N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-4-phenylbenzamide;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is BSKWQUVOZGYVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4.C5H4F3N3/c1-22(2)26-18-12-13-25-19(20(18)27-22)14-23-21(24)17-10-8-16(9-11-17)15-6-4-3-5-7-15;6-5(7,8)3-1-10-2-4(9)11-3/h3-11,18-20H,12-14H2,1-2H3,(H,23,24);1-2H,(H2,9,11).
What are the key properties of N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-4-phenylbenzamide;6-(trifluoromethyl)pyrazin-2-amine?
N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-4-phenylbenzamide;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 530.55 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-4-phenylbenzamide;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171557398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).