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

C24H28F3N3O3 — CID 163364973

IUPACN-[(1S)-1-pyridin-2-ylethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
SMILESC[C@H](NC(=O)C1(N2CC[C@@H](Oc3cccc(C(F)(F)F)c3)C2)CCOCC1)c1ccccn1
InChIInChI=1S/C24H28F3N3O3/c1-17(21-7-2-3-11-28-21)29-22(31)23(9-13-32-14-10-23)30-12-8-20(16-30)33-19-6-4-5-18(15-19)24(25,26)27/h2-7,11,15,17,20H,8-10,12-14,16H2,1H3,(H,29,31)/t17-,20+/m0/s1
InChIKeyJCFIRRLTCOVSLW-FXAWDEMLSA-N
MW463.50 g/mol
LogP3.98
Rot. Bonds6

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

N-[(1S)-1-pyridin-2-ylethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide (PubChem CID 163364973) has the molecular formula C24H28F3N3O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is N-[(1S)-1-pyridin-2-ylethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-pyridin-2-ylethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
PubChem CID163364973
Molecular FormulaC24H28F3N3O3
Molecular Weight463.50 g/mol
Exact Mass463.21
IUPAC NameN-[(1S)-1-pyridin-2-ylethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
SMILESC[C@H](NC(=O)C1(N2CC[C@@H](Oc3cccc(C(F)(F)F)c3)C2)CCOCC1)c1ccccn1
InChIInChI=1S/C24H28F3N3O3/c1-17(21-7-2-3-11-28-21)29-22(31)23(9-13-32-14-10-23)30-12-8-20(16-30)33-19-6-4-5-18(15-19)24(25,26)27/h2-7,11,15,17,20H,8-10,12-14,16H2,1H3,(H,29,31)/t17-,20+/m0/s1
InChIKeyJCFIRRLTCOVSLW-FXAWDEMLSA-N
XLogP3.98
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-pyridin-2-ylethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide?
The IUPAC name of N-[(1S)-1-pyridin-2-ylethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide (CID 163364973) is N-[(1S)-1-pyridin-2-ylethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-pyridin-2-ylethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide?
The canonical SMILES for N-[(1S)-1-pyridin-2-ylethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide is C[C@H](NC(=O)C1(N2CC[C@@H](Oc3cccc(C(F)(F)F)c3)C2)CCOCC1)c1ccccn1.
What is the InChIKey of N-[(1S)-1-pyridin-2-ylethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide?
The InChIKey is JCFIRRLTCOVSLW-FXAWDEMLSA-N. The full InChI is InChI=1S/C24H28F3N3O3/c1-17(21-7-2-3-11-28-21)29-22(31)23(9-13-32-14-10-23)30-12-8-20(16-30)33-19-6-4-5-18(15-19)24(25,26)27/h2-7,11,15,17,20H,8-10,12-14,16H2,1H3,(H,29,31)/t17-,20+/m0/s1.
What are the key properties of N-[(1S)-1-pyridin-2-ylethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide?
N-[(1S)-1-pyridin-2-ylethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide has a molecular weight of 463.50 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-pyridin-2-ylethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide is sourced from PubChem (CID 163364973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).