benzyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate

C27H29F5N4O4 — CID 171557357

IUPACbenzyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate
SMILESCC1(C)O[C@@H]2[C@@H](Nc3cccc(C(F)(F)F)n3)CN(C3=CCN(C(=O)OCc4ccccc4)CC3(F)F)C[C@@H]2O1
InChIInChI=1S/C27H29F5N4O4/c1-25(2)39-19-14-36(13-18(23(19)40-25)33-22-10-6-9-20(34-22)27(30,31)32)21-11-12-35(16-26(21,28)29)24(37)38-15-17-7-4-3-5-8-17/h3-11,18-19,23H,12-16H2,1-2H3,(H,33,34)/t18-,19-,23+/m0/s1
InChIKeyJLCOZGPWRIGWGD-SFYKDHMMSA-N
MW568.54 g/mol
LogP4.89
Rot. Bonds5

About benzyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate

benzyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate (PubChem CID 171557357) has the molecular formula C27H29F5N4O4 and a molecular weight of 568.54 g/mol. Its IUPAC name is benzyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate
PubChem CID171557357
Molecular FormulaC27H29F5N4O4
Molecular Weight568.54 g/mol
Exact Mass568.21
IUPAC Namebenzyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate
SMILESCC1(C)O[C@@H]2[C@@H](Nc3cccc(C(F)(F)F)n3)CN(C3=CCN(C(=O)OCc4ccccc4)CC3(F)F)C[C@@H]2O1
InChIInChI=1S/C27H29F5N4O4/c1-25(2)39-19-14-36(13-18(23(19)40-25)33-22-10-6-9-20(34-22)27(30,31)32)21-11-12-35(16-26(21,28)29)24(37)38-15-17-7-4-3-5-8-17/h3-11,18-19,23H,12-16H2,1-2H3,(H,33,34)/t18-,19-,23+/m0/s1
InChIKeyJLCOZGPWRIGWGD-SFYKDHMMSA-N
XLogP4.89
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.54
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate with MolForge

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Related Compounds

(9R,13R)-4-(1-ethoxybutyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;2,2,2-trifluoroacetic acid
CID 21044413
(9R,13R)-4-(1-methoxybutyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;2,2,2-trifluoroacetic acid
CID 21044418
(9R,13R)-4-(1-methoxypropyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;2,2,2-trifluoroacetic acid
CID 21044420
benzyl (3R,4R)-3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 57970198
benzyl (3RS,4RS)-3-fluoro-4-(4-methyl-6-morpholin-4-ylpyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 67443331
1-(6-(2,2-Dimethyl-1,3-dioxolan-4-yl)pyridin-3-yl)-3-((2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl)methyl)urea
CID 71238728
(9R,13R)-4-[1-(cyclopropylmethoxy)butyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;2,2,2-trifluoroacetic acid
CID 87888550
1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]propyl N-ethylcarbamate;2,2,2-trifluoroacetic acid
CID 87888791
[(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-ethylcarbamate;2,2,2-trifluoroacetic acid
CID 87888817
[(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethyl] N-propylcarbamate;2,2,2-trifluoroacetic acid
CID 87888820
(9R,13R)-4-[1-(cyclopropylmethoxy)propyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;2,2,2-trifluoroacetic acid
CID 87888865
1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]butyl N-ethylcarbamate;2,2,2-trifluoroacetic acid
CID 87888874

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate?
The IUPAC name of benzyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate (CID 171557357) is benzyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate?
The canonical SMILES for benzyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate is CC1(C)O[C@@H]2[C@@H](Nc3cccc(C(F)(F)F)n3)CN(C3=CCN(C(=O)OCc4ccccc4)CC3(F)F)C[C@@H]2O1.
What is the InChIKey of benzyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate?
The InChIKey is JLCOZGPWRIGWGD-SFYKDHMMSA-N. The full InChI is InChI=1S/C27H29F5N4O4/c1-25(2)39-19-14-36(13-18(23(19)40-25)33-22-10-6-9-20(34-22)27(30,31)32)21-11-12-35(16-26(21,28)29)24(37)38-15-17-7-4-3-5-8-17/h3-11,18-19,23H,12-16H2,1-2H3,(H,33,34)/t18-,19-,23+/m0/s1.
What are the key properties of benzyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate?
benzyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate has a molecular weight of 568.54 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate is sourced from PubChem (CID 171557357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).