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

C14H14ClF3N6O2 — CID 170395961

IUPAC(10S,14S)-17-chloro-4-methyl-6-(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-pentaene
SMILESCn1nc(C(F)(F)F)c2c1Nc1ncc(Cl)c(n1)N[C@@H]1COC[C@H]1CO2
InChIInChI=1S/C14H14ClF3N6O2/c1-24-12-9(10(23-24)14(16,17)18)26-4-6-3-25-5-8(6)20-11-7(15)2-19-13(21-11)22-12/h2,6,8H,3-5H2,1H3,(H2,19,20,21,22)/t6-,8+/m0/s1
InChIKeyPFMRTCRAGBDISL-POYBYMJQSA-N
MW390.75 g/mol
LogP2.45
Rot. Bonds

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

(10S,14S)-17-chloro-4-methyl-6-(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-pentaene (PubChem CID 170395961) has the molecular formula C14H14ClF3N6O2 and a molecular weight of 390.75 g/mol. Its IUPAC name is (10S,14S)-17-chloro-4-methyl-6-(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-pentaene.

Molecular Properties

Compound Name(10S,14S)-17-chloro-4-methyl-6-(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-pentaene
PubChem CID170395961
Molecular FormulaC14H14ClF3N6O2
Molecular Weight390.75 g/mol
Exact Mass390.08
IUPAC Name(10S,14S)-17-chloro-4-methyl-6-(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-pentaene
SMILESCn1nc(C(F)(F)F)c2c1Nc1ncc(Cl)c(n1)N[C@@H]1COC[C@H]1CO2
InChIInChI=1S/C14H14ClF3N6O2/c1-24-12-9(10(23-24)14(16,17)18)26-4-6-3-25-5-8(6)20-11-7(15)2-19-13(21-11)22-12/h2,6,8H,3-5H2,1H3,(H2,19,20,21,22)/t6-,8+/m0/s1
InChIKeyPFMRTCRAGBDISL-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-4-methyl-6-(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-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,15aR)-or (3aS,15aS)-11-cyclobutyl-13-methyl-6-(trifluoromethyl)-2,3,3a,4,10,11,15,15a-octahydro-5,9-(azeno)furo[3,2-k]pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecine
CID 170591799
(10S,14S)-4-cyclopropyl-6-methyl-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-pentaene
CID 170396359
(10aS,13aS)-8-chloro-1-methyl-3-(trifluoromethyl)-1,4,10a,11,13a,14-hexahydro-10H,13H-5,9-(azeno)furo[3,4-k]pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecine
CID 170394728
(10aS,13aS)-8-chloro-1-ethyl-3-(trifluoromethyl)-1,4,10a,11,13a,14-hexahydro-10H,13H-5,9-(azeno)furo[3,4-k]pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecine
CID 170394881
(11S)-4,6,11-trimethyl-14-(trifluoromethyl)-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaene
CID 170394917
(11R)-4,6,11-trimethyl-14-(trifluoromethyl)-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaene
CID 170394918
1'',3''-dimethyl-10''-(trifluoromethyl)-1'',7'',8'',14''-tetrahydro-5''H-spiro[cyclopropane-1,6''-[9,13](azeno)pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecine]
CID 170395005
(R)-or (S)-1-cyclobutyl-3,7-dimethyl-10-(trifluoromethyl)-1,5,6,7,8,14-hexahydro-9,13-(azeno)pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecine
CID 170395060
(R)-or (S)-1-isopropyl-3,7-dimethyl-10-(trifluoromethyl)-1,5,6,7,8,14-hexahydro-9,13-(azeno)pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecine
CID 170395061
(10aR,12aS)-or (10aS,12aR)-1,3-dimethyl-8-(trifluoromethyl)-3,4,10,10a,11,12,12a,13-octahydro-5,9-(azeno)cyclobuta[k]pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecine
CID 170395063
(R)-or (S)-1'',3'',7''-trimethyl-10''-(trifluoromethyl)-1'',7'',8'',14''-tetrahydro-5''H-spiro[cyclopropane-1,6''-[9,13](azeno)pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecine]
CID 170395143
(10aS,13aR)-or (10aR,13aS)-1,3-dimethyl-8-(trifluoromethyl)-3,4,10a,11,13a,14-hexahydro-10H,13H-5,9-(azeno)furo[3,4-k]pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecine
CID 170395226

Frequently Asked Questions

What is the IUPAC name of (10S,14S)-17-chloro-4-methyl-6-(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-pentaene?
The IUPAC name of (10S,14S)-17-chloro-4-methyl-6-(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-pentaene (CID 170395961) is (10S,14S)-17-chloro-4-methyl-6-(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-pentaene.
What is the SMILES notation for (10S,14S)-17-chloro-4-methyl-6-(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-pentaene?
The canonical SMILES for (10S,14S)-17-chloro-4-methyl-6-(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-pentaene is Cn1nc(C(F)(F)F)c2c1Nc1ncc(Cl)c(n1)N[C@@H]1COC[C@H]1CO2.
What is the InChIKey of (10S,14S)-17-chloro-4-methyl-6-(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-pentaene?
The InChIKey is PFMRTCRAGBDISL-POYBYMJQSA-N. The full InChI is InChI=1S/C14H14ClF3N6O2/c1-24-12-9(10(23-24)14(16,17)18)26-4-6-3-25-5-8(6)20-11-7(15)2-19-13(21-11)22-12/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-4-methyl-6-(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-pentaene?
(10S,14S)-17-chloro-4-methyl-6-(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-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-4-methyl-6-(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-pentaene is sourced from PubChem (CID 170395961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).