N-[3-(dimethylamino)-2,2-dimethylpropyl]-6-(2,2,2-trifluoroethoxy)-15,21-dioxa-3,5,7,9,28-pentazatetracyclo[20.2.2.14,8.110,14]octacosa-1(25),4(28),5,7,10(27),11,13,22(26),23-nonaene-13-carboxamide

C31H40F3N7O4 — CID 54589440

IUPACN-[3-(dimethylamino)-2,2-dimethylpropyl]-6-(2,2,2-trifluoroethoxy)-15,21-dioxa-3,5,7,9,28-pentazatetracyclo[20.2.2.14,8.110,14]octacosa-1(25),4(28),5,7,10(27),11,13,22(26),23-nonaene-13-carboxamide
SMILESCN(C)CC(C)(C)CNC(=O)c1ccc2cc1OCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2
InChIInChI=1S/C31H40F3N7O4/c1-30(2,19-41(3)4)18-36-26(42)24-13-10-22-16-25(24)44-15-7-5-6-14-43-23-11-8-21(9-12-23)17-35-27-38-28(37-22)40-29(39-27)45-20-31(32,33)34/h8-13,16H,5-7,14-15,17-20H2,1-4H3,(H,36,42)(H2,35,37,38,39,40)
InChIKeyRFWODIRQLCXWKQ-UHFFFAOYSA-N
MW631.70 g/mol
LogP5.43
Rot. Bonds7

About N-[3-(dimethylamino)-2,2-dimethylpropyl]-6-(2,2,2-trifluoroethoxy)-15,21-dioxa-3,5,7,9,28-pentazatetracyclo[20.2.2.14,8.110,14]octacosa-1(25),4(28),5,7,10(27),11,13,22(26),23-nonaene-13-carboxamide

N-[3-(dimethylamino)-2,2-dimethylpropyl]-6-(2,2,2-trifluoroethoxy)-15,21-dioxa-3,5,7,9,28-pentazatetracyclo[20.2.2.14,8.110,14]octacosa-1(25),4(28),5,7,10(27),11,13,22(26),23-nonaene-13-carboxamide (PubChem CID 54589440) has the molecular formula C31H40F3N7O4 and a molecular weight of 631.70 g/mol. Its IUPAC name is N-[3-(dimethylamino)-2,2-dimethylpropyl]-6-(2,2,2-trifluoroethoxy)-15,21-dioxa-3,5,7,9,28-pentazatetracyclo[20.2.2.14,8.110,14]octacosa-1(25),4(28),5,7,10(27),11,13,22(26),23-nonaene-13-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-2,2-dimethylpropyl]-6-(2,2,2-trifluoroethoxy)-15,21-dioxa-3,5,7,9,28-pentazatetracyclo[20.2.2.14,8.110,14]octacosa-1(25),4(28),5,7,10(27),11,13,22(26),23-nonaene-13-carboxamide
PubChem CID54589440
Molecular FormulaC31H40F3N7O4
Molecular Weight631.70 g/mol
Exact Mass631.31
IUPAC NameN-[3-(dimethylamino)-2,2-dimethylpropyl]-6-(2,2,2-trifluoroethoxy)-15,21-dioxa-3,5,7,9,28-pentazatetracyclo[20.2.2.14,8.110,14]octacosa-1(25),4(28),5,7,10(27),11,13,22(26),23-nonaene-13-carboxamide
SMILESCN(C)CC(C)(C)CNC(=O)c1ccc2cc1OCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2
InChIInChI=1S/C31H40F3N7O4/c1-30(2,19-41(3)4)18-36-26(42)24-13-10-22-16-25(24)44-15-7-5-6-14-43-23-11-8-21(9-12-23)17-35-27-38-28(37-22)40-29(39-27)45-20-31(32,33)34/h8-13,16H,5-7,14-15,17-20H2,1-4H3,(H,36,42)(H2,35,37,38,39,40)
InChIKeyRFWODIRQLCXWKQ-UHFFFAOYSA-N
XLogP5.43
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.70
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[3-(dimethylamino)-2,2-dimethylpropyl]-6-(2,2,2-trifluoroethoxy)-15,21-dioxa-3,5,7,9,28-pentazatetracyclo[20.2.2.14,8.110,14]octacosa-1(25),4(28),5,7,10(27),11,13,22(26),23-nonaene-13-carboxamide with MolForge

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Related Compounds

2-Methoxy-4-[3-(4-phenoxy-phenyl)-ureido]-N-(3-piperidin-1-yl-propyl)-benzamide
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2-Methoxy-N-(3-morpholin-4-yl-propyl)-4-[3-(3-phenoxy-phenyl)-ureido]-benzamide
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2-Methoxy-4-[3-(3-phenoxy-phenyl)-ureido]-N-(3-piperidin-1-yl-propyl)-benzamide
CID 44394922
US10968216, Example 244
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US10968216, Example 251
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4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide
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CID 51351932
19-[3-(Dimethylamino)-2,2-dimethylpropyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one
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Benzyl 22-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,21,30-heptazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3,5,7(30),10(29),11,13(28),23,26-nonaene-18-carboxylate
CID 51352009
2,2,2-trifluoro-N-[2-[22-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,21,30-heptazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3,5,7(30),10(29),11,13(28),23,26-nonaen-18-yl]ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-6-(2,2,2-trifluoroethoxy)-15,21-dioxa-3,5,7,9,28-pentazatetracyclo[20.2.2.14,8.110,14]octacosa-1(25),4(28),5,7,10(27),11,13,22(26),23-nonaene-13-carboxamide?
The IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-6-(2,2,2-trifluoroethoxy)-15,21-dioxa-3,5,7,9,28-pentazatetracyclo[20.2.2.14,8.110,14]octacosa-1(25),4(28),5,7,10(27),11,13,22(26),23-nonaene-13-carboxamide (CID 54589440) is N-[3-(dimethylamino)-2,2-dimethylpropyl]-6-(2,2,2-trifluoroethoxy)-15,21-dioxa-3,5,7,9,28-pentazatetracyclo[20.2.2.14,8.110,14]octacosa-1(25),4(28),5,7,10(27),11,13,22(26),23-nonaene-13-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)-2,2-dimethylpropyl]-6-(2,2,2-trifluoroethoxy)-15,21-dioxa-3,5,7,9,28-pentazatetracyclo[20.2.2.14,8.110,14]octacosa-1(25),4(28),5,7,10(27),11,13,22(26),23-nonaene-13-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)-2,2-dimethylpropyl]-6-(2,2,2-trifluoroethoxy)-15,21-dioxa-3,5,7,9,28-pentazatetracyclo[20.2.2.14,8.110,14]octacosa-1(25),4(28),5,7,10(27),11,13,22(26),23-nonaene-13-carboxamide is CN(C)CC(C)(C)CNC(=O)c1ccc2cc1OCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2.
What is the InChIKey of N-[3-(dimethylamino)-2,2-dimethylpropyl]-6-(2,2,2-trifluoroethoxy)-15,21-dioxa-3,5,7,9,28-pentazatetracyclo[20.2.2.14,8.110,14]octacosa-1(25),4(28),5,7,10(27),11,13,22(26),23-nonaene-13-carboxamide?
The InChIKey is RFWODIRQLCXWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N7O4/c1-30(2,19-41(3)4)18-36-26(42)24-13-10-22-16-25(24)44-15-7-5-6-14-43-23-11-8-21(9-12-23)17-35-27-38-28(37-22)40-29(39-27)45-20-31(32,33)34/h8-13,16H,5-7,14-15,17-20H2,1-4H3,(H,36,42)(H2,35,37,38,39,40).
What are the key properties of N-[3-(dimethylamino)-2,2-dimethylpropyl]-6-(2,2,2-trifluoroethoxy)-15,21-dioxa-3,5,7,9,28-pentazatetracyclo[20.2.2.14,8.110,14]octacosa-1(25),4(28),5,7,10(27),11,13,22(26),23-nonaene-13-carboxamide?
N-[3-(dimethylamino)-2,2-dimethylpropyl]-6-(2,2,2-trifluoroethoxy)-15,21-dioxa-3,5,7,9,28-pentazatetracyclo[20.2.2.14,8.110,14]octacosa-1(25),4(28),5,7,10(27),11,13,22(26),23-nonaene-13-carboxamide has a molecular weight of 631.70 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-2,2-dimethylpropyl]-6-(2,2,2-trifluoroethoxy)-15,21-dioxa-3,5,7,9,28-pentazatetracyclo[20.2.2.14,8.110,14]octacosa-1(25),4(28),5,7,10(27),11,13,22(26),23-nonaene-13-carboxamide is sourced from PubChem (CID 54589440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).