(10S,14S)-17-chloro-6-ethyl-4-(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-pentaene

C15H16ClF3N6O2 — CID 170394881

IUPAC(10S,14S)-17-chloro-6-ethyl-4-(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-pentaene
SMILESCCn1nc(C(F)(F)F)c2c1OC[C@@H]1COC[C@H]1Nc1nc(ncc1Cl)N2
InChIInChI=1S/C15H16ClF3N6O2/c1-2-25-13-10(11(24-25)15(17,18)19)22-14-20-3-8(16)12(23-14)21-9-6-26-4-7(9)5-27-13/h3,7,9H,2,4-6H2,1H3,(H2,20,21,22,23)/t7-,9+/m0/s1
InChIKeyXCDLYDJSSRLDHJ-IONNQARKSA-N
MW404.78 g/mol
LogP2.93
Rot. Bonds1

About (10S,14S)-17-chloro-6-ethyl-4-(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-pentaene

(10S,14S)-17-chloro-6-ethyl-4-(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-pentaene (PubChem CID 170394881) has the molecular formula C15H16ClF3N6O2 and a molecular weight of 404.78 g/mol. Its IUPAC name is (10S,14S)-17-chloro-6-ethyl-4-(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-pentaene.

Molecular Properties

Compound Name(10S,14S)-17-chloro-6-ethyl-4-(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-pentaene
PubChem CID170394881
Molecular FormulaC15H16ClF3N6O2
Molecular Weight404.78 g/mol
Exact Mass404.10
IUPAC Name(10S,14S)-17-chloro-6-ethyl-4-(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-pentaene
SMILESCCn1nc(C(F)(F)F)c2c1OC[C@@H]1COC[C@H]1Nc1nc(ncc1Cl)N2
InChIInChI=1S/C15H16ClF3N6O2/c1-2-25-13-10(11(24-25)15(17,18)19)22-14-20-3-8(16)12(23-14)21-9-6-26-4-7(9)5-27-13/h3,7,9H,2,4-6H2,1H3,(H2,20,21,22,23)/t7-,9+/m0/s1
InChIKeyXCDLYDJSSRLDHJ-IONNQARKSA-N
XLogP2.93
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.78
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (10S,14S)-17-chloro-6-ethyl-4-(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-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,14S)-17-chloro-6-ethyl-4-(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-pentaene?
The IUPAC name of (10S,14S)-17-chloro-6-ethyl-4-(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-pentaene (CID 170394881) is (10S,14S)-17-chloro-6-ethyl-4-(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-pentaene.
What is the SMILES notation for (10S,14S)-17-chloro-6-ethyl-4-(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-pentaene?
The canonical SMILES for (10S,14S)-17-chloro-6-ethyl-4-(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-pentaene is CCn1nc(C(F)(F)F)c2c1OC[C@@H]1COC[C@H]1Nc1nc(ncc1Cl)N2.
What is the InChIKey of (10S,14S)-17-chloro-6-ethyl-4-(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-pentaene?
The InChIKey is XCDLYDJSSRLDHJ-IONNQARKSA-N. The full InChI is InChI=1S/C15H16ClF3N6O2/c1-2-25-13-10(11(24-25)15(17,18)19)22-14-20-3-8(16)12(23-14)21-9-6-26-4-7(9)5-27-13/h3,7,9H,2,4-6H2,1H3,(H2,20,21,22,23)/t7-,9+/m0/s1.
What are the key properties of (10S,14S)-17-chloro-6-ethyl-4-(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-pentaene?
(10S,14S)-17-chloro-6-ethyl-4-(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-pentaene has a molecular weight of 404.78 g/mol, XLogP of 2.93, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,14S)-17-chloro-6-ethyl-4-(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-pentaene is sourced from PubChem (CID 170394881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).