2,2-dimethyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide

C23H28F3N3O2 — CID 90301811

IUPAC2,2-dimethyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide
SMILESC[C@H](NC(=O)C(C)(C)C)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C23H28F3N3O2/c1-15(27-21(30)22(2,3)4)16-8-10-17(11-9-16)31-18-12-13-29(14-18)20-7-5-6-19(28-20)23(24,25)26/h5-11,15,18H,12-14H2,1-4H3,(H,27,30)/t15-,18?/m0/s1
InChIKeyNAJXZPHMRRQYIU-BUSXIPJBSA-N
MW435.49 g/mol
LogP4.98
Rot. Bonds5

About 2,2-dimethyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide

2,2-dimethyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide (PubChem CID 90301811) has the molecular formula C23H28F3N3O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide
PubChem CID90301811
Molecular FormulaC23H28F3N3O2
Molecular Weight435.49 g/mol
Exact Mass435.21
IUPAC Name2,2-dimethyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide
SMILESC[C@H](NC(=O)C(C)(C)C)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C23H28F3N3O2/c1-15(27-21(30)22(2,3)4)16-8-10-17(11-9-16)31-18-12-13-29(14-18)20-7-5-6-19(28-20)23(24,25)26/h5-11,15,18H,12-14H2,1-4H3,(H,27,30)/t15-,18?/m0/s1
InChIKeyNAJXZPHMRRQYIU-BUSXIPJBSA-N
XLogP4.98
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide (CID 90301811) is 2,2-dimethyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide is C[C@H](NC(=O)C(C)(C)C)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1.
What is the InChIKey of 2,2-dimethyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide?
The InChIKey is NAJXZPHMRRQYIU-BUSXIPJBSA-N. The full InChI is InChI=1S/C23H28F3N3O2/c1-15(27-21(30)22(2,3)4)16-8-10-17(11-9-16)31-18-12-13-29(14-18)20-7-5-6-19(28-20)23(24,25)26/h5-11,15,18H,12-14H2,1-4H3,(H,27,30)/t15-,18?/m0/s1.
What are the key properties of 2,2-dimethyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide?
2,2-dimethyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide has a molecular weight of 435.49 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide is sourced from PubChem (CID 90301811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).