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]-N-(2-methylphenyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C36H33ClF6N8O4 — CID 157063439

IUPAC4-[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]-N-(2-methylphenyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCc1ccccc1NC(=O)N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C32H33ClN8O2.C4F6O2/c1-20-4-2-3-5-27(20)39-32(43)41-12-10-21(11-13-41)15-29(42)38-28-9-8-24-16-23(28)7-6-22-14-25(18-34-17-22)37-31-35-19-26(33)30(36-24)40-31;5-3(6,7)1(11)2(12)4(8,9)10/h2-5,8-9,14,16-19,21H,6-7,10-13,15H2,1H3,(H,38,42)(H,39,43)(H2,35,36,37,40);
InChIKeyABPBJULJFLVVRY-UHFFFAOYSA-N
MW791.15 g/mol
LogP7.94
Rot. Bonds5

About 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]-N-(2-methylphenyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

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]-N-(2-methylphenyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 157063439) has the molecular formula C36H33ClF6N8O4 and a molecular weight of 791.15 g/mol. Its IUPAC name is 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]-N-(2-methylphenyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Name4-[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]-N-(2-methylphenyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID157063439
Molecular FormulaC36H33ClF6N8O4
Molecular Weight791.15 g/mol
Exact Mass790.22
IUPAC Name4-[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]-N-(2-methylphenyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCc1ccccc1NC(=O)N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C32H33ClN8O2.C4F6O2/c1-20-4-2-3-5-27(20)39-32(43)41-12-10-21(11-13-41)15-29(42)38-28-9-8-24-16-23(28)7-6-22-14-25(18-34-17-22)37-31-35-19-26(33)30(36-24)40-31;5-3(6,7)1(11)2(12)4(8,9)10/h2-5,8-9,14,16-19,21H,6-7,10-13,15H2,1H3,(H,38,42)(H,39,43)(H2,35,36,37,40);
InChIKeyABPBJULJFLVVRY-UHFFFAOYSA-N
XLogP7.94
TPSA158.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.15
LogP ≤ 57.94
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 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]-N-(2-methylphenyl)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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3-(2-chlorophenyl)-1-[(3S)-1-(3-methylbutanoyl)pyrrolidin-3-yl]-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 137645075
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide
CID 141464431
1-[4-[6-[[5-Chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
CID 164616459
6-(2-chloro-4-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
CID 155522516
6-(2-chloro-5-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
CID 155529736
1-[(3R)-3-[6-(2-chloro-3-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrido[2,3-d]pyrimidin-8-yl]piperidin-1-yl]propan-1-one
CID 168297201
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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US11161839, Example 25a
CID 142478235
US11161839, Example 17i
CID 142478282
US11161839, Example 12h
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Frequently Asked Questions

What is the IUPAC name of 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]-N-(2-methylphenyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of 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]-N-(2-methylphenyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 157063439) is 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]-N-(2-methylphenyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for 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]-N-(2-methylphenyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for 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]-N-(2-methylphenyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is Cc1ccccc1NC(=O)N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 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]-N-(2-methylphenyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is ABPBJULJFLVVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN8O2.C4F6O2/c1-20-4-2-3-5-27(20)39-32(43)41-12-10-21(11-13-41)15-29(42)38-28-9-8-24-16-23(28)7-6-22-14-25(18-34-17-22)37-31-35-19-26(33)30(36-24)40-31;5-3(6,7)1(11)2(12)4(8,9)10/h2-5,8-9,14,16-19,21H,6-7,10-13,15H2,1H3,(H,38,42)(H,39,43)(H2,35,36,37,40);.
What are the key properties of 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]-N-(2-methylphenyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
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]-N-(2-methylphenyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 791.15 g/mol, XLogP of 7.94, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-(2-methylphenyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 157063439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).