tert-butyl 4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)

C32H35ClF6N6O6 — CID 86636258

IUPACtert-butyl 4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33ClN6O2.2C2HF3O2/c1-28(2,3)37-27(36)35-13-11-34(12-14-35)18-21-9-10-23-16-20(21)8-7-19-5-4-6-22(15-19)32-26-30-17-24(29)25(31-23)33-26;2*3-2(4,5)1(6)7/h4-6,9-10,15-17H,7-8,11-14,18H2,1-3H3,(H2,30,31,32,33);2*(H,6,7)
InChIKeyUUGKFCDRNZELTC-UHFFFAOYSA-N
MW749.11 g/mol
LogP7.04
Rot. Bonds2

About tert-butyl 4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)

tert-butyl 4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86636258) has the molecular formula C32H35ClF6N6O6 and a molecular weight of 749.11 g/mol. Its IUPAC name is tert-butyl 4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Nametert-butyl 4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
PubChem CID86636258
Molecular FormulaC32H35ClF6N6O6
Molecular Weight749.11 g/mol
Exact Mass748.22
IUPAC Nametert-butyl 4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33ClN6O2.2C2HF3O2/c1-28(2,3)37-27(36)35-13-11-34(12-14-35)18-21-9-10-23-16-20(21)8-7-19-5-4-6-22(15-19)32-26-30-17-24(29)25(31-23)33-26;2*3-2(4,5)1(6)7/h4-6,9-10,15-17H,7-8,11-14,18H2,1-3H3,(H2,30,31,32,33);2*(H,6,7)
InChIKeyUUGKFCDRNZELTC-UHFFFAOYSA-N
XLogP7.04
TPSA157.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.11
LogP ≤ 57.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-{(1R,2R)-2-[5-Chloro-2-(3-ethyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ylamino)-pyrimidin-4-ylamino]-cyclohexyl}-2,2,2-trifluoro-acetamide
CID 56663171
N-((1R,2R)-2-{5-Chloro-2-[3-(2-methoxy-ethyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ylamino]-pyrimidin-4-ylamino}-cyclohexyl)-2,2,2-trifluoro-acetamide
CID 56663172
N-[3-[[[2-[4-(4-acetylpiperazin-1-yl)-3,5-difluoroanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475632
Tert-butyl 4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 155665854
1-[4-[6-[[5-Chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
CID 164616459
1-[4-(2,4-Diaminopyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 44525684
tert-butyl 3-(methyl(4-(4-(trifluoromethyl)phenylamino)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-2-yl)amino)piperidine-1-carboxylate
CID 53321783
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide
CID 141464447
4-(2-((2-acrylamidophenyl)amino)-5-chloropyrimidin-4-yl)-N-(3-(trifluoromethyl)phenyl)piperazine-1-carboxamide
CID 86713601
N-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
CID 90331334
tert-butyl N-[3-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]propyl]carbamate
CID 90339053
US10266549, Example 308
CID 118906047

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of tert-butyl 4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 86636258) is tert-butyl 4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for tert-butyl 4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for tert-butyl 4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)OC(=O)N1CCN(Cc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UUGKFCDRNZELTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6O2.2C2HF3O2/c1-28(2,3)37-27(36)35-13-11-34(12-14-35)18-21-9-10-23-16-20(21)8-7-19-5-4-6-22(15-19)32-26-30-17-24(29)25(31-23)33-26;2*3-2(4,5)1(6)7/h4-6,9-10,15-17H,7-8,11-14,18H2,1-3H3,(H2,30,31,32,33);2*(H,6,7).
What are the key properties of tert-butyl 4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?
tert-butyl 4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 749.11 g/mol, XLogP of 7.04, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).