[6-(2-amino-2-phenylbutoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone

C22H21F3N4O2 — CID 44817132

IUPAC[6-(2-amino-2-phenylbutoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone
SMILESCCC(N)(COc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1)c1ccccc1
InChIInChI=1S/C22H21F3N4O2/c1-2-21(27,14-7-4-3-5-8-14)13-31-17-11-10-16(22(23,24)25)18(29-17)19(30)15-9-6-12-28-20(15)26/h3-12H,2,13,27H2,1H3,(H2,26,28)
InChIKeyXSRPMSBBJDOXFP-UHFFFAOYSA-N
MW430.43 g/mol
LogP3.95
Rot. Bonds7

About [6-(2-amino-2-phenylbutoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone

[6-(2-amino-2-phenylbutoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone (PubChem CID 44817132) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is [6-(2-amino-2-phenylbutoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone.

Molecular Properties

Compound Name[6-(2-amino-2-phenylbutoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone
PubChem CID44817132
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name[6-(2-amino-2-phenylbutoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone
SMILESCCC(N)(COc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1)c1ccccc1
InChIInChI=1S/C22H21F3N4O2/c1-2-21(27,14-7-4-3-5-8-14)13-31-17-11-10-16(22(23,24)25)18(29-17)19(30)15-9-6-12-28-20(15)26/h3-12H,2,13,27H2,1H3,(H2,26,28)
InChIKeyXSRPMSBBJDOXFP-UHFFFAOYSA-N
XLogP3.95
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(2-amino-2-phenylbutoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone?
The IUPAC name of [6-(2-amino-2-phenylbutoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone (CID 44817132) is [6-(2-amino-2-phenylbutoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone.
What is the SMILES notation for [6-(2-amino-2-phenylbutoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone?
The canonical SMILES for [6-(2-amino-2-phenylbutoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone is CCC(N)(COc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1)c1ccccc1.
What is the InChIKey of [6-(2-amino-2-phenylbutoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone?
The InChIKey is XSRPMSBBJDOXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-2-21(27,14-7-4-3-5-8-14)13-31-17-11-10-16(22(23,24)25)18(29-17)19(30)15-9-6-12-28-20(15)26/h3-12H,2,13,27H2,1H3,(H2,26,28).
What are the key properties of [6-(2-amino-2-phenylbutoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone?
[6-(2-amino-2-phenylbutoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone has a molecular weight of 430.43 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-amino-2-phenylbutoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone is sourced from PubChem (CID 44817132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).