(1S)-1-[4-(4-chloro-2,7,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoro-N-methylethanamine

C19H18ClF3N4 — CID 176625065

IUPAC(1S)-1-[4-(4-chloro-2,7,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoro-N-methylethanamine
SMILESCN[C@@H](c1ccc(N2CCCc3c2cnc2cc(Cl)cn32)cc1)C(F)(F)F
InChIInChI=1S/C19H18ClF3N4/c1-24-18(19(21,22)23)12-4-6-14(7-5-12)26-8-2-3-15-16(26)10-25-17-9-13(20)11-27(15)17/h4-7,9-11,18,24H,2-3,8H2,1H3/t18-/m0/s1
InChIKeyFWMVHLKFZONJKU-SFHVURJKSA-N
MW394.83 g/mol
LogP4.89
Rot. Bonds3

About (1S)-1-[4-(4-chloro-2,7,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoro-N-methylethanamine

(1S)-1-[4-(4-chloro-2,7,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoro-N-methylethanamine (PubChem CID 176625065) has the molecular formula C19H18ClF3N4 and a molecular weight of 394.83 g/mol. Its IUPAC name is (1S)-1-[4-(4-chloro-2,7,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoro-N-methylethanamine.

Molecular Properties

Compound Name(1S)-1-[4-(4-chloro-2,7,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoro-N-methylethanamine
PubChem CID176625065
Molecular FormulaC19H18ClF3N4
Molecular Weight394.83 g/mol
Exact Mass394.12
IUPAC Name(1S)-1-[4-(4-chloro-2,7,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoro-N-methylethanamine
SMILESCN[C@@H](c1ccc(N2CCCc3c2cnc2cc(Cl)cn32)cc1)C(F)(F)F
InChIInChI=1S/C19H18ClF3N4/c1-24-18(19(21,22)23)12-4-6-14(7-5-12)26-8-2-3-15-16(26)10-25-17-9-13(20)11-27(15)17/h4-7,9-11,18,24H,2-3,8H2,1H3/t18-/m0/s1
InChIKeyFWMVHLKFZONJKU-SFHVURJKSA-N
XLogP4.89
TPSA32.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-1-[4-(4-chloro-2,7,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoro-N-methylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(4-chloro-2,7,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoro-N-methylethanamine?
The IUPAC name of (1S)-1-[4-(4-chloro-2,7,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoro-N-methylethanamine (CID 176625065) is (1S)-1-[4-(4-chloro-2,7,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoro-N-methylethanamine.
What is the SMILES notation for (1S)-1-[4-(4-chloro-2,7,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoro-N-methylethanamine?
The canonical SMILES for (1S)-1-[4-(4-chloro-2,7,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoro-N-methylethanamine is CN[C@@H](c1ccc(N2CCCc3c2cnc2cc(Cl)cn32)cc1)C(F)(F)F.
What is the InChIKey of (1S)-1-[4-(4-chloro-2,7,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoro-N-methylethanamine?
The InChIKey is FWMVHLKFZONJKU-SFHVURJKSA-N. The full InChI is InChI=1S/C19H18ClF3N4/c1-24-18(19(21,22)23)12-4-6-14(7-5-12)26-8-2-3-15-16(26)10-25-17-9-13(20)11-27(15)17/h4-7,9-11,18,24H,2-3,8H2,1H3/t18-/m0/s1.
What are the key properties of (1S)-1-[4-(4-chloro-2,7,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoro-N-methylethanamine?
(1S)-1-[4-(4-chloro-2,7,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoro-N-methylethanamine has a molecular weight of 394.83 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(4-chloro-2,7,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoro-N-methylethanamine is sourced from PubChem (CID 176625065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).