2-[(1S)-1-pyridin-2-ylethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride

C24H29ClF3N3O3 — CID 175239395

IUPAC2-[(1S)-1-pyridin-2-ylethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride
SMILESC[C@@H](c1ccccn1)C1CC(C(N)=O)(N2CCC(Oc3cccc(C(F)(F)F)c3)C2)CCO1.Cl
InChIInChI=1S/C24H28F3N3O3.ClH/c1-16(20-7-2-3-10-29-20)21-14-23(22(28)31,9-12-32-21)30-11-8-19(15-30)33-18-6-4-5-17(13-18)24(25,26)27;/h2-7,10,13,16,19,21H,8-9,11-12,14-15H2,1H3,(H2,28,31);1H/t16-,19?,21?,23?;/m0./s1
InChIKeyBFCCFXLAUJMAIS-BRFYXRTCSA-N
MW499.96 g/mol
LogP4.18
Rot. Bonds6

About 2-[(1S)-1-pyridin-2-ylethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride

2-[(1S)-1-pyridin-2-ylethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride (PubChem CID 175239395) has the molecular formula C24H29ClF3N3O3 and a molecular weight of 499.96 g/mol. Its IUPAC name is 2-[(1S)-1-pyridin-2-ylethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-pyridin-2-ylethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride
PubChem CID175239395
Molecular FormulaC24H29ClF3N3O3
Molecular Weight499.96 g/mol
Exact Mass499.18
IUPAC Name2-[(1S)-1-pyridin-2-ylethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride
SMILESC[C@@H](c1ccccn1)C1CC(C(N)=O)(N2CCC(Oc3cccc(C(F)(F)F)c3)C2)CCO1.Cl
InChIInChI=1S/C24H28F3N3O3.ClH/c1-16(20-7-2-3-10-29-20)21-14-23(22(28)31,9-12-32-21)30-11-8-19(15-30)33-18-6-4-5-17(13-18)24(25,26)27;/h2-7,10,13,16,19,21H,8-9,11-12,14-15H2,1H3,(H2,28,31);1H/t16-,19?,21?,23?;/m0./s1
InChIKeyBFCCFXLAUJMAIS-BRFYXRTCSA-N
XLogP4.18
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.96
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-pyridin-2-ylethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride?
The IUPAC name of 2-[(1S)-1-pyridin-2-ylethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride (CID 175239395) is 2-[(1S)-1-pyridin-2-ylethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-pyridin-2-ylethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride?
The canonical SMILES for 2-[(1S)-1-pyridin-2-ylethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride is C[C@@H](c1ccccn1)C1CC(C(N)=O)(N2CCC(Oc3cccc(C(F)(F)F)c3)C2)CCO1.Cl.
What is the InChIKey of 2-[(1S)-1-pyridin-2-ylethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride?
The InChIKey is BFCCFXLAUJMAIS-BRFYXRTCSA-N. The full InChI is InChI=1S/C24H28F3N3O3.ClH/c1-16(20-7-2-3-10-29-20)21-14-23(22(28)31,9-12-32-21)30-11-8-19(15-30)33-18-6-4-5-17(13-18)24(25,26)27;/h2-7,10,13,16,19,21H,8-9,11-12,14-15H2,1H3,(H2,28,31);1H/t16-,19?,21?,23?;/m0./s1.
What are the key properties of 2-[(1S)-1-pyridin-2-ylethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride?
2-[(1S)-1-pyridin-2-ylethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride has a molecular weight of 499.96 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-pyridin-2-ylethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 175239395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).