N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(8-oxo-5,7,9-triazatricyclo[4.3.0.02,4]nona-1,3,6-trien-9-yl)piperidine-1-carboxamide

C26H25F5N6O3 — CID 162554632

IUPACN-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(8-oxo-5,7,9-triazatricyclo[4.3.0.02,4]nona-1,3,6-trien-9-yl)piperidine-1-carboxamide
SMILESO=C(N[C@@H]1CCC(c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)nc3[nH]c4cc4c32)CC1
InChIInChI=1S/C26H25F5N6O3/c27-17-3-1-2-15(20(17)28)13-4-5-18(23(38)36(11-13)12-26(29,30)31)33-24(39)35-8-6-14(7-9-35)37-21-16-10-19(16)32-22(21)34-25(37)40/h1-3,10,13-14,18H,4-9,11-12H2,(H,33,39)(H,32,34,40)/t13?,18-/m1/s1
InChIKeyIBANXDDEIFMYNE-PQJIZZRHSA-N
MW564.52 g/mol
LogP3.72
Rot. Bonds4

About N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(8-oxo-5,7,9-triazatricyclo[4.3.0.02,4]nona-1,3,6-trien-9-yl)piperidine-1-carboxamide

N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(8-oxo-5,7,9-triazatricyclo[4.3.0.02,4]nona-1,3,6-trien-9-yl)piperidine-1-carboxamide (PubChem CID 162554632) has the molecular formula C26H25F5N6O3 and a molecular weight of 564.52 g/mol. Its IUPAC name is N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(8-oxo-5,7,9-triazatricyclo[4.3.0.02,4]nona-1,3,6-trien-9-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(8-oxo-5,7,9-triazatricyclo[4.3.0.02,4]nona-1,3,6-trien-9-yl)piperidine-1-carboxamide
PubChem CID162554632
Molecular FormulaC26H25F5N6O3
Molecular Weight564.52 g/mol
Exact Mass564.19
IUPAC NameN-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(8-oxo-5,7,9-triazatricyclo[4.3.0.02,4]nona-1,3,6-trien-9-yl)piperidine-1-carboxamide
SMILESO=C(N[C@@H]1CCC(c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)nc3[nH]c4cc4c32)CC1
InChIInChI=1S/C26H25F5N6O3/c27-17-3-1-2-15(20(17)28)13-4-5-18(23(38)36(11-13)12-26(29,30)31)33-24(39)35-8-6-14(7-9-35)37-21-16-10-19(16)32-22(21)34-25(37)40/h1-3,10,13-14,18H,4-9,11-12H2,(H,33,39)(H,32,34,40)/t13?,18-/m1/s1
InChIKeyIBANXDDEIFMYNE-PQJIZZRHSA-N
XLogP3.72
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.52
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(8-oxo-5,7,9-triazatricyclo[4.3.0.02,4]nona-1,3,6-trien-9-yl)piperidine-1-carboxamide with MolForge

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Related Compounds

N-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-4-oxo-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
CID 11548734
1-(1-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-ylcarbamoyl)piperidin-4-yl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine 4-oxide
CID 45487061
N-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-4-(2-oxo-1,2-dihydropyridin-3-yl)piperidine-1-carboxamide
CID 45487023
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-methyl-2-oxoazepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 60037858
4-(8-oxo-3,9-dihydro-2H-purin-7-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide
CID 71028418
4-(2-oxo-6,7-dihydro-1H-imidazo[4,5-b]pyrazin-3-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide
CID 71028442
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 71028503
N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide
CID 89202831
N-[1-(2,5-difluoro-4-methylphenyl)-4-[8-methyl-6-(trifluoromethyl)-3,4,8,9-tetrahydro-1H-pyrazino[1,2-c][1,3]diazepin-2-yl]-4-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 123474820
4-(carbamoylamino)-N-[(3S,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide
CID 130324367
4-[4-ethenyl-5-[(Z)-ethylideneamino]-2-oxo-1H-imidazol-3-yl]-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide
CID 142952702
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-[4-[(Z)-ethylideneamino]-5-ethynyl-3-methyl-2-oxoimidazol-1-yl]piperidine-1-carboxamide
CID 143845925

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(8-oxo-5,7,9-triazatricyclo[4.3.0.02,4]nona-1,3,6-trien-9-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(8-oxo-5,7,9-triazatricyclo[4.3.0.02,4]nona-1,3,6-trien-9-yl)piperidine-1-carboxamide (CID 162554632) is N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(8-oxo-5,7,9-triazatricyclo[4.3.0.02,4]nona-1,3,6-trien-9-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(8-oxo-5,7,9-triazatricyclo[4.3.0.02,4]nona-1,3,6-trien-9-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(8-oxo-5,7,9-triazatricyclo[4.3.0.02,4]nona-1,3,6-trien-9-yl)piperidine-1-carboxamide is O=C(N[C@@H]1CCC(c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)nc3[nH]c4cc4c32)CC1.
What is the InChIKey of N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(8-oxo-5,7,9-triazatricyclo[4.3.0.02,4]nona-1,3,6-trien-9-yl)piperidine-1-carboxamide?
The InChIKey is IBANXDDEIFMYNE-PQJIZZRHSA-N. The full InChI is InChI=1S/C26H25F5N6O3/c27-17-3-1-2-15(20(17)28)13-4-5-18(23(38)36(11-13)12-26(29,30)31)33-24(39)35-8-6-14(7-9-35)37-21-16-10-19(16)32-22(21)34-25(37)40/h1-3,10,13-14,18H,4-9,11-12H2,(H,33,39)(H,32,34,40)/t13?,18-/m1/s1.
What are the key properties of N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(8-oxo-5,7,9-triazatricyclo[4.3.0.02,4]nona-1,3,6-trien-9-yl)piperidine-1-carboxamide?
N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(8-oxo-5,7,9-triazatricyclo[4.3.0.02,4]nona-1,3,6-trien-9-yl)piperidine-1-carboxamide has a molecular weight of 564.52 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(8-oxo-5,7,9-triazatricyclo[4.3.0.02,4]nona-1,3,6-trien-9-yl)piperidine-1-carboxamide is sourced from PubChem (CID 162554632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).