[6-(2-hydroxyethylamino)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C25H31F3N4O2 — CID 44547500

IUPAC[6-(2-hydroxyethylamino)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)c(NCCO)nc1C(=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C25H31F3N4O2/c1-17-15-21(18-5-4-6-19(16-18)25(26,27)28)23(29-9-14-33)30-22(17)24(34)32-12-7-20(8-13-32)31-10-2-3-11-31/h4-6,15-16,20,33H,2-3,7-14H2,1H3,(H,29,30)
InChIKeyFNWHMUUVORIRJC-UHFFFAOYSA-N
MW476.54 g/mol
LogP4.18
Rot. Bonds6

About [6-(2-hydroxyethylamino)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[6-(2-hydroxyethylamino)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 44547500) has the molecular formula C25H31F3N4O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is [6-(2-hydroxyethylamino)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-(2-hydroxyethylamino)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID44547500
Molecular FormulaC25H31F3N4O2
Molecular Weight476.54 g/mol
Exact Mass476.24
IUPAC Name[6-(2-hydroxyethylamino)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)c(NCCO)nc1C(=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C25H31F3N4O2/c1-17-15-21(18-5-4-6-19(16-18)25(26,27)28)23(29-9-14-33)30-22(17)24(34)32-12-7-20(8-13-32)31-10-2-3-11-31/h4-6,15-16,20,33H,2-3,7-14H2,1H3,(H,29,30)
InChIKeyFNWHMUUVORIRJC-UHFFFAOYSA-N
XLogP4.18
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(2-hydroxyethylamino)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [6-(2-hydroxyethylamino)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 44547500) is [6-(2-hydroxyethylamino)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-(2-hydroxyethylamino)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [6-(2-hydroxyethylamino)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is Cc1cc(-c2cccc(C(F)(F)F)c2)c(NCCO)nc1C(=O)N1CCC(N2CCCC2)CC1.
What is the InChIKey of [6-(2-hydroxyethylamino)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is FNWHMUUVORIRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O2/c1-17-15-21(18-5-4-6-19(16-18)25(26,27)28)23(29-9-14-33)30-22(17)24(34)32-12-7-20(8-13-32)31-10-2-3-11-31/h4-6,15-16,20,33H,2-3,7-14H2,1H3,(H,29,30).
What are the key properties of [6-(2-hydroxyethylamino)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[6-(2-hydroxyethylamino)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 476.54 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-hydroxyethylamino)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 44547500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).