ethane;1,8,8,16,23,23-hexamethyl-N-(2,2,2-trifluoroethyl)-12,21-dioxa-20-azaheptacyclo[13.11.0.02,11.05,10.011,13.016,24.018,22]hexacosa-18(22),19-diene-5-carboxamide

C34H51F3N2O3 — CID 143880629

IUPACethane;1,8,8,16,23,23-hexamethyl-N-(2,2,2-trifluoroethyl)-12,21-dioxa-20-azaheptacyclo[13.11.0.02,11.05,10.011,13.016,24.018,22]hexacosa-18(22),19-diene-5-carboxamide
SMILESCC.CC1(C)CCC2(C(=O)NCC(F)(F)F)CCC3C4(C)CCC5C(C)(C)c6oncc6CC5(C)C4CC4OC43C2C1
InChIInChI=1S/C32H45F3N2O3.C2H6/c1-26(2)11-12-30(25(38)36-17-31(33,34)35)10-8-20-28(5)9-7-19-27(3,4)24-18(16-37-40-24)14-29(19,6)21(28)13-23-32(20,39-23)22(30)15-26;1-2/h16,19-23H,7-15,17H2,1-6H3,(H,36,38);1-2H3
InChIKeyTYKGGQHKSAHDFI-UHFFFAOYSA-N
MW592.79 g/mol
LogP8.02
Rot. Bonds2

About ethane;1,8,8,16,23,23-hexamethyl-N-(2,2,2-trifluoroethyl)-12,21-dioxa-20-azaheptacyclo[13.11.0.02,11.05,10.011,13.016,24.018,22]hexacosa-18(22),19-diene-5-carboxamide

ethane;1,8,8,16,23,23-hexamethyl-N-(2,2,2-trifluoroethyl)-12,21-dioxa-20-azaheptacyclo[13.11.0.02,11.05,10.011,13.016,24.018,22]hexacosa-18(22),19-diene-5-carboxamide (PubChem CID 143880629) has the molecular formula C34H51F3N2O3 and a molecular weight of 592.79 g/mol. Its IUPAC name is ethane;1,8,8,16,23,23-hexamethyl-N-(2,2,2-trifluoroethyl)-12,21-dioxa-20-azaheptacyclo[13.11.0.02,11.05,10.011,13.016,24.018,22]hexacosa-18(22),19-diene-5-carboxamide.

Molecular Properties

Compound Nameethane;1,8,8,16,23,23-hexamethyl-N-(2,2,2-trifluoroethyl)-12,21-dioxa-20-azaheptacyclo[13.11.0.02,11.05,10.011,13.016,24.018,22]hexacosa-18(22),19-diene-5-carboxamide
PubChem CID143880629
Molecular FormulaC34H51F3N2O3
Molecular Weight592.79 g/mol
Exact Mass592.39
IUPAC Nameethane;1,8,8,16,23,23-hexamethyl-N-(2,2,2-trifluoroethyl)-12,21-dioxa-20-azaheptacyclo[13.11.0.02,11.05,10.011,13.016,24.018,22]hexacosa-18(22),19-diene-5-carboxamide
SMILESCC.CC1(C)CCC2(C(=O)NCC(F)(F)F)CCC3C4(C)CCC5C(C)(C)c6oncc6CC5(C)C4CC4OC43C2C1
InChIInChI=1S/C32H45F3N2O3.C2H6/c1-26(2)11-12-30(25(38)36-17-31(33,34)35)10-8-20-28(5)9-7-19-27(3,4)24-18(16-37-40-24)14-29(19,6)21(28)13-23-32(20,39-23)22(30)15-26;1-2/h16,19-23H,7-15,17H2,1-6H3,(H,36,38);1-2H3
InChIKeyTYKGGQHKSAHDFI-UHFFFAOYSA-N
XLogP8.02
TPSA67.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.79
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethane;1,8,8,16,23,23-hexamethyl-N-(2,2,2-trifluoroethyl)-12,21-dioxa-20-azaheptacyclo[13.11.0.02,11.05,10.011,13.016,24.018,22]hexacosa-18(22),19-diene-5-carboxamide with MolForge

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Related Compounds

methyl (1R,2R,5S,10S,11R,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-nitroso-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carboxylate
CID 90745663
(1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
CID 45482885
(1S,5R,14S,15R)-1,8,8,15,22,22-hexamethyl-5-[(2,2,2-trifluoroethylamino)methyl]-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one
CID 162565855
(1R,2R,13R,14R,17S,20R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 70692995
(1R,2R,5S,10S,11R,12S,14R,15R,23R)-12-hydroxy-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carbaldehyde
CID 88951567
(1R,2R,10R,13R,14R,17S,20S,21R,22R)-2,9,9,13,14-pentamethyl-20-propan-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 57385517
(1S,5R,14S,15R,23R)-5-hydroxy-1,8,8,15,22,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one
CID 138579879
formaldehyde;1,8,8,15,22-pentamethyl-12-oxo-N-(2,2,2-trifluoroethyl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxamide
CID 145281597
(1R,2S,5S,8R,9S,10S,14R,15R,23R)-1,2,8,9,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
CID 90681552
(1S,5R,15S)-1,8,8,15,22,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid
CID 70964046
1,8,8,15,22,22-hexamethyl-5-(2-methyltetrazol-5-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one
CID 143880580
CID 140592348
CID 140592348

Frequently Asked Questions

What is the IUPAC name of ethane;1,8,8,16,23,23-hexamethyl-N-(2,2,2-trifluoroethyl)-12,21-dioxa-20-azaheptacyclo[13.11.0.02,11.05,10.011,13.016,24.018,22]hexacosa-18(22),19-diene-5-carboxamide?
The IUPAC name of ethane;1,8,8,16,23,23-hexamethyl-N-(2,2,2-trifluoroethyl)-12,21-dioxa-20-azaheptacyclo[13.11.0.02,11.05,10.011,13.016,24.018,22]hexacosa-18(22),19-diene-5-carboxamide (CID 143880629) is ethane;1,8,8,16,23,23-hexamethyl-N-(2,2,2-trifluoroethyl)-12,21-dioxa-20-azaheptacyclo[13.11.0.02,11.05,10.011,13.016,24.018,22]hexacosa-18(22),19-diene-5-carboxamide.
What is the SMILES notation for ethane;1,8,8,16,23,23-hexamethyl-N-(2,2,2-trifluoroethyl)-12,21-dioxa-20-azaheptacyclo[13.11.0.02,11.05,10.011,13.016,24.018,22]hexacosa-18(22),19-diene-5-carboxamide?
The canonical SMILES for ethane;1,8,8,16,23,23-hexamethyl-N-(2,2,2-trifluoroethyl)-12,21-dioxa-20-azaheptacyclo[13.11.0.02,11.05,10.011,13.016,24.018,22]hexacosa-18(22),19-diene-5-carboxamide is CC.CC1(C)CCC2(C(=O)NCC(F)(F)F)CCC3C4(C)CCC5C(C)(C)c6oncc6CC5(C)C4CC4OC43C2C1.
What is the InChIKey of ethane;1,8,8,16,23,23-hexamethyl-N-(2,2,2-trifluoroethyl)-12,21-dioxa-20-azaheptacyclo[13.11.0.02,11.05,10.011,13.016,24.018,22]hexacosa-18(22),19-diene-5-carboxamide?
The InChIKey is TYKGGQHKSAHDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45F3N2O3.C2H6/c1-26(2)11-12-30(25(38)36-17-31(33,34)35)10-8-20-28(5)9-7-19-27(3,4)24-18(16-37-40-24)14-29(19,6)21(28)13-23-32(20,39-23)22(30)15-26;1-2/h16,19-23H,7-15,17H2,1-6H3,(H,36,38);1-2H3.
What are the key properties of ethane;1,8,8,16,23,23-hexamethyl-N-(2,2,2-trifluoroethyl)-12,21-dioxa-20-azaheptacyclo[13.11.0.02,11.05,10.011,13.016,24.018,22]hexacosa-18(22),19-diene-5-carboxamide?
ethane;1,8,8,16,23,23-hexamethyl-N-(2,2,2-trifluoroethyl)-12,21-dioxa-20-azaheptacyclo[13.11.0.02,11.05,10.011,13.016,24.018,22]hexacosa-18(22),19-diene-5-carboxamide has a molecular weight of 592.79 g/mol, XLogP of 8.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,8,8,16,23,23-hexamethyl-N-(2,2,2-trifluoroethyl)-12,21-dioxa-20-azaheptacyclo[13.11.0.02,11.05,10.011,13.016,24.018,22]hexacosa-18(22),19-diene-5-carboxamide is sourced from PubChem (CID 143880629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).