N-benzyl-4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C36H33ClF6N8O4 — CID 157448859

IUPACN-benzyl-4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(CC1CCN(C(=O)NCc2ccccc2)CC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2
InChIInChI=1S/C32H33ClN8O2.C4F6O2/c33-27-20-35-31-38-26-14-23(17-34-19-26)6-7-24-16-25(37-30(27)40-31)8-9-28(24)39-29(42)15-21-10-12-41(13-11-21)32(43)36-18-22-4-2-1-3-5-22;5-3(6,7)1(11)2(12)4(8,9)10/h1-5,8-9,14,16-17,19-21H,6-7,10-13,15,18H2,(H,36,43)(H,39,42)(H2,35,37,38,40);
InChIKeyBSOATDFOPPGOSI-UHFFFAOYSA-N
MW791.15 g/mol
LogP7.31
Rot. Bonds6

About N-benzyl-4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

N-benzyl-4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 157448859) has the molecular formula C36H33ClF6N8O4 and a molecular weight of 791.15 g/mol. Its IUPAC name is N-benzyl-4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound NameN-benzyl-4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID157448859
Molecular FormulaC36H33ClF6N8O4
Molecular Weight791.15 g/mol
Exact Mass790.22
IUPAC NameN-benzyl-4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(CC1CCN(C(=O)NCc2ccccc2)CC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2
InChIInChI=1S/C32H33ClN8O2.C4F6O2/c33-27-20-35-31-38-26-14-23(17-34-19-26)6-7-24-16-25(37-30(27)40-31)8-9-28(24)39-29(42)15-21-10-12-41(13-11-21)32(43)36-18-22-4-2-1-3-5-22;5-3(6,7)1(11)2(12)4(8,9)10/h1-5,8-9,14,16-17,19-21H,6-7,10-13,15,18H2,(H,36,43)(H,39,42)(H2,35,37,38,40);
InChIKeyBSOATDFOPPGOSI-UHFFFAOYSA-N
XLogP7.31
TPSA158.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.15
LogP ≤ 57.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-benzyl-4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione with MolForge

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Related Compounds

N-[3-[[[2-[4-(4-acetylpiperazin-1-yl)-3,5-difluoroanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
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N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide
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1-[4-[6-[[5-Chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
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N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide
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N-(2-(5-chloro-2-(4-(N-ethylacetamido)-2-(trifluoromethyl)phenylamino) pyrimidin-4-ylamino)phenyl)acrylamide
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N-[2-[6-chloro-1-[4-(dimethylamino)-2-propan-2-ylpyridin-3-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-2,2,2-trifluoroacetamide
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of N-benzyl-4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 157448859) is N-benzyl-4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for N-benzyl-4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for N-benzyl-4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(CC1CCN(C(=O)NCc2ccccc2)CC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.
What is the InChIKey of N-benzyl-4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is BSOATDFOPPGOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN8O2.C4F6O2/c33-27-20-35-31-38-26-14-23(17-34-19-26)6-7-24-16-25(37-30(27)40-31)8-9-28(24)39-29(42)15-21-10-12-41(13-11-21)32(43)36-18-22-4-2-1-3-5-22;5-3(6,7)1(11)2(12)4(8,9)10/h1-5,8-9,14,16-17,19-21H,6-7,10-13,15,18H2,(H,36,43)(H,39,42)(H2,35,37,38,40);.
What are the key properties of N-benzyl-4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
N-benzyl-4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 791.15 g/mol, XLogP of 7.31, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 157448859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).