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

C17H21F3N6O3 — CID 170396468

IUPAC[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaen-6-yl]methanol
SMILESCC(C)n1nc(CO)c2c1Nc1ncc(C(F)(F)F)c(n1)N[C@@H]1COC[C@H]1CO2
InChIInChI=1S/C17H21F3N6O3/c1-8(2)26-15-13(11(4-27)25-26)29-6-9-5-28-7-12(9)22-14-10(17(18,19)20)3-21-16(23-14)24-15/h3,8-9,12,27H,4-7H2,1-2H3,(H2,21,22,23,24)/t9-,12+/m0/s1
InChIKeyMDOIOOOTZSARMP-JOYOIKCWSA-N
MW414.39 g/mol
LogP2.33
Rot. Bonds2

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

[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaen-6-yl]methanol (PubChem CID 170396468) has the molecular formula C17H21F3N6O3 and a molecular weight of 414.39 g/mol. Its IUPAC name is [(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaen-6-yl]methanol.

Molecular Properties

Compound Name[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaen-6-yl]methanol
PubChem CID170396468
Molecular FormulaC17H21F3N6O3
Molecular Weight414.39 g/mol
Exact Mass414.16
IUPAC Name[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaen-6-yl]methanol
SMILESCC(C)n1nc(CO)c2c1Nc1ncc(C(F)(F)F)c(n1)N[C@@H]1COC[C@H]1CO2
InChIInChI=1S/C17H21F3N6O3/c1-8(2)26-15-13(11(4-27)25-26)29-6-9-5-28-7-12(9)22-14-10(17(18,19)20)3-21-16(23-14)24-15/h3,8-9,12,27H,4-7H2,1-2H3,(H2,21,22,23,24)/t9-,12+/m0/s1
InChIKeyMDOIOOOTZSARMP-JOYOIKCWSA-N
XLogP2.33
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaen-6-yl]methanol?
The IUPAC name of [(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaen-6-yl]methanol (CID 170396468) is [(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaen-6-yl]methanol.
What is the SMILES notation for [(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaen-6-yl]methanol?
The canonical SMILES for [(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaen-6-yl]methanol is CC(C)n1nc(CO)c2c1Nc1ncc(C(F)(F)F)c(n1)N[C@@H]1COC[C@H]1CO2.
What is the InChIKey of [(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaen-6-yl]methanol?
The InChIKey is MDOIOOOTZSARMP-JOYOIKCWSA-N. The full InChI is InChI=1S/C17H21F3N6O3/c1-8(2)26-15-13(11(4-27)25-26)29-6-9-5-28-7-12(9)22-14-10(17(18,19)20)3-21-16(23-14)24-15/h3,8-9,12,27H,4-7H2,1-2H3,(H2,21,22,23,24)/t9-,12+/m0/s1.
What are the key properties of [(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaen-6-yl]methanol?
[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaen-6-yl]methanol has a molecular weight of 414.39 g/mol, XLogP of 2.33, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaen-6-yl]methanol is sourced from PubChem (CID 170396468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).