2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propan-1-ol

C20H27F3N6O3 — CID 170396604

IUPAC2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propan-1-ol
SMILESCC(C)c1nn(C(C)(C)CO)c2c1Nc1ncc(C(F)(F)F)c(n1)N[C@@H]1COC[C@H]1CO2
InChIInChI=1S/C20H27F3N6O3/c1-10(2)14-15-17(29(28-14)19(3,4)9-30)32-7-11-6-31-8-13(11)25-16-12(20(21,22)23)5-24-18(26-15)27-16/h5,10-11,13,30H,6-9H2,1-4H3,(H2,24,25,26,27)/t11-,13+/m0/s1
InChIKeyONUMTQQAAUHJRF-WCQYABFASA-N
MW456.47 g/mol
LogP3.11
Rot. Bonds3

About 2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propan-1-ol

2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propan-1-ol (PubChem CID 170396604) has the molecular formula C20H27F3N6O3 and a molecular weight of 456.47 g/mol. Its IUPAC name is 2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propan-1-ol.

Molecular Properties

Compound Name2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propan-1-ol
PubChem CID170396604
Molecular FormulaC20H27F3N6O3
Molecular Weight456.47 g/mol
Exact Mass456.21
IUPAC Name2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propan-1-ol
SMILESCC(C)c1nn(C(C)(C)CO)c2c1Nc1ncc(C(F)(F)F)c(n1)N[C@@H]1COC[C@H]1CO2
InChIInChI=1S/C20H27F3N6O3/c1-10(2)14-15-17(29(28-14)19(3,4)9-30)32-7-11-6-31-8-13(11)25-16-12(20(21,22)23)5-24-18(26-15)27-16/h5,10-11,13,30H,6-9H2,1-4H3,(H2,24,25,26,27)/t11-,13+/m0/s1
InChIKeyONUMTQQAAUHJRF-WCQYABFASA-N
XLogP3.11
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propan-1-ol?
The IUPAC name of 2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propan-1-ol (CID 170396604) is 2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propan-1-ol.
What is the SMILES notation for 2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propan-1-ol?
The canonical SMILES for 2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propan-1-ol is CC(C)c1nn(C(C)(C)CO)c2c1Nc1ncc(C(F)(F)F)c(n1)N[C@@H]1COC[C@H]1CO2.
What is the InChIKey of 2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propan-1-ol?
The InChIKey is ONUMTQQAAUHJRF-WCQYABFASA-N. The full InChI is InChI=1S/C20H27F3N6O3/c1-10(2)14-15-17(29(28-14)19(3,4)9-30)32-7-11-6-31-8-13(11)25-16-12(20(21,22)23)5-24-18(26-15)27-16/h5,10-11,13,30H,6-9H2,1-4H3,(H2,24,25,26,27)/t11-,13+/m0/s1.
What are the key properties of 2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propan-1-ol?
2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propan-1-ol has a molecular weight of 456.47 g/mol, XLogP of 3.11, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propan-1-ol is sourced from PubChem (CID 170396604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).