4-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]benzene-1,4-dicarboxamide

C22H24F3N5O5 — CID 171557017

IUPAC4-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]benzene-1,4-dicarboxamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)c1ccc(C(N)=O)cc1
InChIInChI=1S/C22H24F3N5O5/c1-21(2)34-17-13(29-16-9-27-8-15(30-16)22(23,24)25)10-33-14(18(17)35-21)7-28-20(32)12-5-3-11(4-6-12)19(26)31/h3-6,8-9,13-14,17-18H,7,10H2,1-2H3,(H2,26,31)(H,28,32)(H,29,30)/t13-,14+,17+,18-/m0/s1
InChIKeyVBNFLIVICAHXIN-JFTQMJAMSA-N
MW495.46 g/mol
LogP1.72
Rot. Bonds6

About 4-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]benzene-1,4-dicarboxamide

4-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]benzene-1,4-dicarboxamide (PubChem CID 171557017) has the molecular formula C22H24F3N5O5 and a molecular weight of 495.46 g/mol. Its IUPAC name is 4-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]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-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]benzene-1,4-dicarboxamide
PubChem CID171557017
Molecular FormulaC22H24F3N5O5
Molecular Weight495.46 g/mol
Exact Mass495.17
IUPAC Name4-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]benzene-1,4-dicarboxamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)c1ccc(C(N)=O)cc1
InChIInChI=1S/C22H24F3N5O5/c1-21(2)34-17-13(29-16-9-27-8-15(30-16)22(23,24)25)10-33-14(18(17)35-21)7-28-20(32)12-5-3-11(4-6-12)19(26)31/h3-6,8-9,13-14,17-18H,7,10H2,1-2H3,(H2,26,31)(H,28,32)(H,29,30)/t13-,14+,17+,18-/m0/s1
InChIKeyVBNFLIVICAHXIN-JFTQMJAMSA-N
XLogP1.72
TPSA137.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-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]benzene-1,4-dicarboxamide with MolForge

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Related Compounds

N-[3-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)pyrazin-2-yl]-4-methylbenzamide
CID 53166482
[1-[(4-carbamoylphenyl)methyl]piperidin-4-yl] N-[(2R)-1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propan-2-yl]carbamate
CID 166704960
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-[[(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-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-(4-methylphenyl)pyridine-3-carboxamide
CID 171400081
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-[4-(methylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 171400142
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

Frequently Asked Questions

What is the IUPAC name of 4-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]benzene-1,4-dicarboxamide?
The IUPAC name of 4-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]benzene-1,4-dicarboxamide (CID 171557017) is 4-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]benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-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]benzene-1,4-dicarboxamide?
The canonical SMILES for 4-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]benzene-1,4-dicarboxamide is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-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]benzene-1,4-dicarboxamide?
The InChIKey is VBNFLIVICAHXIN-JFTQMJAMSA-N. The full InChI is InChI=1S/C22H24F3N5O5/c1-21(2)34-17-13(29-16-9-27-8-15(30-16)22(23,24)25)10-33-14(18(17)35-21)7-28-20(32)12-5-3-11(4-6-12)19(26)31/h3-6,8-9,13-14,17-18H,7,10H2,1-2H3,(H2,26,31)(H,28,32)(H,29,30)/t13-,14+,17+,18-/m0/s1.
What are the key properties of 4-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]benzene-1,4-dicarboxamide?
4-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]benzene-1,4-dicarboxamide has a molecular weight of 495.46 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-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]benzene-1,4-dicarboxamide is sourced from PubChem (CID 171557017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).