N-(2,2-dimethylbutyl)-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxamide

C31H39F3N6O4 — CID 118502146

IUPACN-(2,2-dimethylbutyl)-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxamide
SMILESCCC(C)(C)CNC(=O)c1ccc2cc1OCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2
InChIInChI=1S/C31H39F3N6O4/c1-4-30(2,3)19-36-26(41)24-14-11-22-17-25(24)43-16-8-6-5-7-15-42-23-12-9-21(10-13-23)18-35-27-38-28(37-22)40-29(39-27)44-20-31(32,33)34/h9-14,17H,4-8,15-16,18-20H2,1-3H3,(H,36,41)(H2,35,37,38,39,40)
InChIKeyOBXFNJXQDOURIT-UHFFFAOYSA-N
MW616.69 g/mol
LogP6.67
Rot. Bonds6

About N-(2,2-dimethylbutyl)-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxamide

N-(2,2-dimethylbutyl)-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxamide (PubChem CID 118502146) has the molecular formula C31H39F3N6O4 and a molecular weight of 616.69 g/mol. Its IUPAC name is N-(2,2-dimethylbutyl)-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylbutyl)-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxamide
PubChem CID118502146
Molecular FormulaC31H39F3N6O4
Molecular Weight616.69 g/mol
Exact Mass616.30
IUPAC NameN-(2,2-dimethylbutyl)-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxamide
SMILESCCC(C)(C)CNC(=O)c1ccc2cc1OCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2
InChIInChI=1S/C31H39F3N6O4/c1-4-30(2,3)19-36-26(41)24-14-11-22-17-25(24)43-16-8-6-5-7-15-42-23-12-9-21(10-13-23)18-35-27-38-28(37-22)40-29(39-27)44-20-31(32,33)34/h9-14,17H,4-8,15-16,18-20H2,1-3H3,(H,36,41)(H2,35,37,38,39,40)
InChIKeyOBXFNJXQDOURIT-UHFFFAOYSA-N
XLogP6.67
TPSA119.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.69
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-(2,2-dimethylbutyl)-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxamide with MolForge

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Related Compounds

methyl 6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carboxylate
CID 67475804
methyl 3-[[(19Z)-6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,19,25(29),26-decaene-13-carbonyl]amino]propanoate
CID 54673322
methyl (2S)-3-amino-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]propanoate
CID 54672836
2-[(6-ethoxy-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl)amino]acetic acid
CID 67474230
methyl 6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,18,24(28),25-decaene-13-carboxylate
CID 67475713
trimethyl-[2-[[6-(2,2,2-trifluoroethoxy)-15,18,21,24-tetraoxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]azanium
CID 90308167
methyl 3-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]propanoate
CID 67474238
N-(2-amino-2-iminoethyl)-6-ethoxy-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carboxamide
CID 67474228
N-[2,2-dimethyl-3-(trimethylazaniumyl)propyl]-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboximidate
CID 77107447
6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxylic acid
CID 67474237
methyl 4-[(6-ethoxy-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl)amino]butanoate
CID 67474223
19-N-ethyl-13-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,19,30-hexazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,24(28),25-nonaene-13,19-dicarboxamide
CID 67475742

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylbutyl)-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxamide?
The IUPAC name of N-(2,2-dimethylbutyl)-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxamide (CID 118502146) is N-(2,2-dimethylbutyl)-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxamide.
What is the SMILES notation for N-(2,2-dimethylbutyl)-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxamide?
The canonical SMILES for N-(2,2-dimethylbutyl)-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxamide is CCC(C)(C)CNC(=O)c1ccc2cc1OCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2.
What is the InChIKey of N-(2,2-dimethylbutyl)-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxamide?
The InChIKey is OBXFNJXQDOURIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N6O4/c1-4-30(2,3)19-36-26(41)24-14-11-22-17-25(24)43-16-8-6-5-7-15-42-23-12-9-21(10-13-23)18-35-27-38-28(37-22)40-29(39-27)44-20-31(32,33)34/h9-14,17H,4-8,15-16,18-20H2,1-3H3,(H,36,41)(H2,35,37,38,39,40).
What are the key properties of N-(2,2-dimethylbutyl)-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxamide?
N-(2,2-dimethylbutyl)-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxamide has a molecular weight of 616.69 g/mol, XLogP of 6.67, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylbutyl)-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxamide is sourced from PubChem (CID 118502146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).