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;2,2,2-trifluoroacetic acid

C30H34ClF3N6O4 — CID 66897234

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;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
InChIInChI=1S/C28H33ClN6O2.C2HF3O2/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;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);(H,6,7)
InChIKeyLGXIEDMPEJPGNM-UHFFFAOYSA-N
MW635.09 g/mol
LogP6.40
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;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;2,2,2-trifluoroacetic acid (PubChem CID 66897234) has the molecular formula C30H34ClF3N6O4 and a molecular weight of 635.09 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;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;2,2,2-trifluoroacetic acid
PubChem CID66897234
Molecular FormulaC30H34ClF3N6O4
Molecular Weight635.09 g/mol
Exact Mass634.23
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;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
InChIInChI=1S/C28H33ClN6O2.C2HF3O2/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;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);(H,6,7)
InChIKeyLGXIEDMPEJPGNM-UHFFFAOYSA-N
XLogP6.40
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.09
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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;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}-acetamide
CID 56659710
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
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide
CID 141464431
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CID 155665854
5-chloro-2-N-[5-[4-(dimethylamino)phenyl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768826
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
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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CID 86713601
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CID 90331334

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;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;2,2,2-trifluoroacetic acid (CID 66897234) 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;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;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;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.
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;2,2,2-trifluoroacetic acid?
The InChIKey is LGXIEDMPEJPGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6O2.C2HF3O2/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;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);(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;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;2,2,2-trifluoroacetic acid has a molecular weight of 635.09 g/mol, XLogP of 6.40, 2 rotatable bonds, 3 hydrogen bond donors, and 8 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66897234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).