(10S)-9,10-dimethyl-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine

C23H21F3N6O — CID 167053334

IUPAC(10S)-9,10-dimethyl-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine
SMILESC[C@H]1Cn2ccc3nc(NCc4ccc(Oc5ccc(C(F)(F)F)nc5)cc4)nc(c32)N1C
InChIInChI=1S/C23H21F3N6O/c1-14-13-32-10-9-18-20(32)21(31(14)2)30-22(29-18)28-11-15-3-5-16(6-4-15)33-17-7-8-19(27-12-17)23(24,25)26/h3-10,12,14H,11,13H2,1-2H3,(H,28,29,30)/t14-/m0/s1
InChIKeyVRHWPMRKYUYWDM-AWEZNQCLSA-N
MW454.46 g/mol
LogP5.09
Rot. Bonds5

About (10S)-9,10-dimethyl-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine

(10S)-9,10-dimethyl-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine (PubChem CID 167053334) has the molecular formula C23H21F3N6O and a molecular weight of 454.46 g/mol. Its IUPAC name is (10S)-9,10-dimethyl-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine.

Molecular Properties

Compound Name(10S)-9,10-dimethyl-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine
PubChem CID167053334
Molecular FormulaC23H21F3N6O
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name(10S)-9,10-dimethyl-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine
SMILESC[C@H]1Cn2ccc3nc(NCc4ccc(Oc5ccc(C(F)(F)F)nc5)cc4)nc(c32)N1C
InChIInChI=1S/C23H21F3N6O/c1-14-13-32-10-9-18-20(32)21(31(14)2)30-22(29-18)28-11-15-3-5-16(6-4-15)33-17-7-8-19(27-12-17)23(24,25)26/h3-10,12,14H,11,13H2,1-2H3,(H,28,29,30)/t14-/m0/s1
InChIKeyVRHWPMRKYUYWDM-AWEZNQCLSA-N
XLogP5.09
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.46
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (10S)-9,10-dimethyl-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S)-9,10-dimethyl-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine?
The IUPAC name of (10S)-9,10-dimethyl-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine (CID 167053334) is (10S)-9,10-dimethyl-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine.
What is the SMILES notation for (10S)-9,10-dimethyl-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine?
The canonical SMILES for (10S)-9,10-dimethyl-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine is C[C@H]1Cn2ccc3nc(NCc4ccc(Oc5ccc(C(F)(F)F)nc5)cc4)nc(c32)N1C.
What is the InChIKey of (10S)-9,10-dimethyl-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine?
The InChIKey is VRHWPMRKYUYWDM-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21F3N6O/c1-14-13-32-10-9-18-20(32)21(31(14)2)30-22(29-18)28-11-15-3-5-16(6-4-15)33-17-7-8-19(27-12-17)23(24,25)26/h3-10,12,14H,11,13H2,1-2H3,(H,28,29,30)/t14-/m0/s1.
What are the key properties of (10S)-9,10-dimethyl-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine?
(10S)-9,10-dimethyl-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine has a molecular weight of 454.46 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-9,10-dimethyl-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine is sourced from PubChem (CID 167053334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).