(1R,2S,8S,9S)-8-propyl-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C19H25F3N4O — CID 164689005

IUPAC(1R,2S,8S,9S)-8-propyl-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(c3cc(C(F)(F)F)ncn3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C19H25F3N4O/c1-2-4-14-12-7-13(15-5-3-6-18(27)26(14)15)10-25(9-12)17-8-16(19(20,21)22)23-11-24-17/h8,11-15H,2-7,9-10H2,1H3/t12-,13+,14-,15-/m0/s1
InChIKeyXDYKMFDXQDSZEY-XGUBFFRZSA-N
MW382.43 g/mol
LogP3.50
Rot. Bonds3

About (1R,2S,8S,9S)-8-propyl-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-8-propyl-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164689005) has the molecular formula C19H25F3N4O and a molecular weight of 382.43 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-propyl-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-propyl-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164689005
Molecular FormulaC19H25F3N4O
Molecular Weight382.43 g/mol
Exact Mass382.20
IUPAC Name(1R,2S,8S,9S)-8-propyl-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(c3cc(C(F)(F)F)ncn3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C19H25F3N4O/c1-2-4-14-12-7-13(15-5-3-6-18(27)26(14)15)10-25(9-12)17-8-16(19(20,21)22)23-11-24-17/h8,11-15H,2-7,9-10H2,1H3/t12-,13+,14-,15-/m0/s1
InChIKeyXDYKMFDXQDSZEY-XGUBFFRZSA-N
XLogP3.50
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,8S,9S)-8-propyl-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-8-propyl-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-8-propyl-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164689005) is (1R,2S,8S,9S)-8-propyl-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-8-propyl-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-8-propyl-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CCC[C@H]1[C@H]2C[C@H](CN(c3cc(C(F)(F)F)ncn3)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (1R,2S,8S,9S)-8-propyl-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is XDYKMFDXQDSZEY-XGUBFFRZSA-N. The full InChI is InChI=1S/C19H25F3N4O/c1-2-4-14-12-7-13(15-5-3-6-18(27)26(14)15)10-25(9-12)17-8-16(19(20,21)22)23-11-24-17/h8,11-15H,2-7,9-10H2,1H3/t12-,13+,14-,15-/m0/s1.
What are the key properties of (1R,2S,8S,9S)-8-propyl-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-propyl-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 382.43 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-8-propyl-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164689005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).