(10S,14S)-17-chloro-6-methyl-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

C14H14ClF3N6O2 — CID 170394728

IUPAC(10S,14S)-17-chloro-6-methyl-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
SMILESCn1nc(C(F)(F)F)c2c1OC[C@@H]1COC[C@H]1Nc1nc(ncc1Cl)N2
InChIInChI=1S/C14H14ClF3N6O2/c1-24-12-9(10(23-24)14(16,17)18)21-13-19-2-7(15)11(22-13)20-8-5-25-3-6(8)4-26-12/h2,6,8H,3-5H2,1H3,(H2,19,20,21,22)/t6-,8+/m0/s1
InChIKeyLPEKBDSVGBGTOR-POYBYMJQSA-N
MW390.75 g/mol
LogP2.45
Rot. Bonds

About (10S,14S)-17-chloro-6-methyl-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-methyl-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 170394728) has the molecular formula C14H14ClF3N6O2 and a molecular weight of 390.75 g/mol. Its IUPAC name is (10S,14S)-17-chloro-6-methyl-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-methyl-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 CID170394728
Molecular FormulaC14H14ClF3N6O2
Molecular Weight390.75 g/mol
Exact Mass390.08
IUPAC Name(10S,14S)-17-chloro-6-methyl-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
SMILESCn1nc(C(F)(F)F)c2c1OC[C@@H]1COC[C@H]1Nc1nc(ncc1Cl)N2
InChIInChI=1S/C14H14ClF3N6O2/c1-24-12-9(10(23-24)14(16,17)18)21-13-19-2-7(15)11(22-13)20-8-5-25-3-6(8)4-26-12/h2,6,8H,3-5H2,1H3,(H2,19,20,21,22)/t6-,8+/m0/s1
InChIKeyLPEKBDSVGBGTOR-POYBYMJQSA-N
XLogP2.45
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.75
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (10S,14S)-17-chloro-6-methyl-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-methyl-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-methyl-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 170394728) is (10S,14S)-17-chloro-6-methyl-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-methyl-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-methyl-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 Cn1nc(C(F)(F)F)c2c1OC[C@@H]1COC[C@H]1Nc1nc(ncc1Cl)N2.
What is the InChIKey of (10S,14S)-17-chloro-6-methyl-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 LPEKBDSVGBGTOR-POYBYMJQSA-N. The full InChI is InChI=1S/C14H14ClF3N6O2/c1-24-12-9(10(23-24)14(16,17)18)21-13-19-2-7(15)11(22-13)20-8-5-25-3-6(8)4-26-12/h2,6,8H,3-5H2,1H3,(H2,19,20,21,22)/t6-,8+/m0/s1.
What are the key properties of (10S,14S)-17-chloro-6-methyl-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-methyl-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 390.75 g/mol, XLogP of 2.45, 0 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-methyl-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 170394728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).