(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

C32H47F3N2O2 — CID 162565855

IUPAC(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
SMILESCC1(C)CC[C@]2(CNCC(F)(F)F)CCC3C(C(=O)C[C@H]4[C@@]3(C)CCC3C(C)(C)c5oncc5C[C@@]34C)C2C1
InChIInChI=1S/C32H47F3N2O2/c1-27(2)11-12-31(17-36-18-32(33,34)35)10-7-20-25(21(31)15-27)22(38)13-24-29(20,5)9-8-23-28(3,4)26-19(16-37-39-26)14-30(23,24)6/h16,20-21,23-25,36H,7-15,17-18H2,1-6H3/t20?,21?,23?,24-,25?,29-,30-,31-/m0/s1
InChIKeyHUHUIOXBRKQGAX-LQRJDGHISA-N
MW548.73 g/mol
LogP7.51
Rot. Bonds3

About (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

(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 (PubChem CID 162565855) has the molecular formula C32H47F3N2O2 and a molecular weight of 548.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162565855
Molecular FormulaC32H47F3N2O2
Molecular Weight548.73 g/mol
Exact Mass548.36
IUPAC Name(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
SMILESCC1(C)CC[C@]2(CNCC(F)(F)F)CCC3C(C(=O)C[C@H]4[C@@]3(C)CCC3C(C)(C)c5oncc5C[C@@]34C)C2C1
InChIInChI=1S/C32H47F3N2O2/c1-27(2)11-12-31(17-36-18-32(33,34)35)10-7-20-25(21(31)15-27)22(38)13-24-29(20,5)9-8-23-28(3,4)26-19(16-37-39-26)14-30(23,24)6/h16,20-21,23-25,36H,7-15,17-18H2,1-6H3/t20?,21?,23?,24-,25?,29-,30-,31-/m0/s1
InChIKeyHUHUIOXBRKQGAX-LQRJDGHISA-N
XLogP7.51
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CC[C@]2(CNCC(F)(F)F)CCC3C(C(=O)C[C@H]4[C@@]3(C)CCC3C(C)(C)c5oncc5C[C@@]34C)C2C1.
What is the InChIKey of (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?
The InChIKey is HUHUIOXBRKQGAX-LQRJDGHISA-N. The full InChI is InChI=1S/C32H47F3N2O2/c1-27(2)11-12-31(17-36-18-32(33,34)35)10-7-20-25(21(31)15-27)22(38)13-24-29(20,5)9-8-23-28(3,4)26-19(16-37-39-26)14-30(23,24)6/h16,20-21,23-25,36H,7-15,17-18H2,1-6H3/t20?,21?,23?,24-,25?,29-,30-,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 548.73 g/mol, XLogP of 7.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162565855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).