(1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-[2-(trifluoromethyl)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C22H28F3N3O — CID 42193665

IUPAC(1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-[2-(trifluoromethyl)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCN1CCC(N2C[C@@H]3C[C@@H](c4ccccc4C(F)(F)F)N4CCC[C@@]34C2=O)CC1
InChIInChI=1S/C22H28F3N3O/c1-26-11-7-16(8-12-26)27-14-15-13-19(28-10-4-9-21(15,28)20(27)29)17-5-2-3-6-18(17)22(23,24)25/h2-3,5-6,15-16,19H,4,7-14H2,1H3/t15-,19-,21-/m0/s1
InChIKeyBMUFMCCPAAOOCS-ZRCAFCQKSA-N
MW407.48 g/mol
LogP3.54
Rot. Bonds2

About (1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-[2-(trifluoromethyl)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-[2-(trifluoromethyl)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 42193665) has the molecular formula C22H28F3N3O and a molecular weight of 407.48 g/mol. Its IUPAC name is (1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-[2-(trifluoromethyl)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-[2-(trifluoromethyl)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID42193665
Molecular FormulaC22H28F3N3O
Molecular Weight407.48 g/mol
Exact Mass407.22
IUPAC Name(1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-[2-(trifluoromethyl)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCN1CCC(N2C[C@@H]3C[C@@H](c4ccccc4C(F)(F)F)N4CCC[C@@]34C2=O)CC1
InChIInChI=1S/C22H28F3N3O/c1-26-11-7-16(8-12-26)27-14-15-13-19(28-10-4-9-21(15,28)20(27)29)17-5-2-3-6-18(17)22(23,24)25/h2-3,5-6,15-16,19H,4,7-14H2,1H3/t15-,19-,21-/m0/s1
InChIKeyBMUFMCCPAAOOCS-ZRCAFCQKSA-N
XLogP3.54
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-[2-(trifluoromethyl)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-[2-(trifluoromethyl)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 42193665) is (1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-[2-(trifluoromethyl)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-[2-(trifluoromethyl)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-[2-(trifluoromethyl)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is CN1CCC(N2C[C@@H]3C[C@@H](c4ccccc4C(F)(F)F)N4CCC[C@@]34C2=O)CC1.
What is the InChIKey of (1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-[2-(trifluoromethyl)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is BMUFMCCPAAOOCS-ZRCAFCQKSA-N. The full InChI is InChI=1S/C22H28F3N3O/c1-26-11-7-16(8-12-26)27-14-15-13-19(28-10-4-9-21(15,28)20(27)29)17-5-2-3-6-18(17)22(23,24)25/h2-3,5-6,15-16,19H,4,7-14H2,1H3/t15-,19-,21-/m0/s1.
What are the key properties of (1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-[2-(trifluoromethyl)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-[2-(trifluoromethyl)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 407.48 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-[2-(trifluoromethyl)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 42193665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).