4-[2-[(3R)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]-3-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]ethyl]benzonitrile

C25H30F3N3O — CID 172512404

IUPAC4-[2-[(3R)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]-3-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]ethyl]benzonitrile
SMILESCc1ccc(C(C)(C)N2CC[C@@](CCc3ccc(C#N)cc3)(COCC(F)(F)F)C2)cn1
InChIInChI=1S/C25H30F3N3O/c1-19-4-9-22(15-30-19)23(2,3)31-13-12-24(16-31,17-32-18-25(26,27)28)11-10-20-5-7-21(14-29)8-6-20/h4-9,15H,10-13,16-18H2,1-3H3/t24-/m1/s1
InChIKeyPUOFVNDMKDQOEF-XMMPIXPASA-N
MW445.53 g/mol
LogP5.40
Rot. Bonds8

About 4-[2-[(3R)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]-3-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]ethyl]benzonitrile

4-[2-[(3R)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]-3-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]ethyl]benzonitrile (PubChem CID 172512404) has the molecular formula C25H30F3N3O and a molecular weight of 445.53 g/mol. Its IUPAC name is 4-[2-[(3R)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]-3-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(3R)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]-3-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]ethyl]benzonitrile
PubChem CID172512404
Molecular FormulaC25H30F3N3O
Molecular Weight445.53 g/mol
Exact Mass445.23
IUPAC Name4-[2-[(3R)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]-3-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]ethyl]benzonitrile
SMILESCc1ccc(C(C)(C)N2CC[C@@](CCc3ccc(C#N)cc3)(COCC(F)(F)F)C2)cn1
InChIInChI=1S/C25H30F3N3O/c1-19-4-9-22(15-30-19)23(2,3)31-13-12-24(16-31,17-32-18-25(26,27)28)11-10-20-5-7-21(14-29)8-6-20/h4-9,15H,10-13,16-18H2,1-3H3/t24-/m1/s1
InChIKeyPUOFVNDMKDQOEF-XMMPIXPASA-N
XLogP5.40
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(3R)-3-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile
CID 172512703
5-[2-[3-(ethoxymethyl)-3-(2-phenylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
CID 135322558
5-[2-[(3S)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-1H-pyridin-2-one
CID 166506556
2-[2-[(3S)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-4-methyl-1,3-thiazole
CID 166506707
5-[2-[(3S)-3-(methoxymethyl)-3-[2-(5-methylthiophen-3-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
CID 166506655
5-[2-[3-[2-(4-chlorothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
CID 162430520
5-[2-[3-(ethoxymethyl)-3-[2-(4-isocyanothiophen-3-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
CID 166571768
5-[2-[(3R)-3-(difluoromethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
CID 175820731
4-[2-[(3S)-1-(2-pyridin-2-ylpropan-2-yl)-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]ethyl]benzonitrile
CID 172512518
1-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-3-ethyl-5,6-difluoro-4,5-dihydrobenzimidazol-2-one
CID 162430574
4-[2-[(3R)-3-(hydroxymethyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolidin-3-yl]ethyl]benzonitrile
CID 172512633
1-[[(3R)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]-3-ethyl-5,6-difluorobenzimidazol-2-one
CID 175820961

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]-3-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[(3R)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]-3-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]ethyl]benzonitrile (CID 172512404) is 4-[2-[(3R)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]-3-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[(3R)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]-3-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[(3R)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]-3-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]ethyl]benzonitrile is Cc1ccc(C(C)(C)N2CC[C@@](CCc3ccc(C#N)cc3)(COCC(F)(F)F)C2)cn1.
What is the InChIKey of 4-[2-[(3R)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]-3-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]ethyl]benzonitrile?
The InChIKey is PUOFVNDMKDQOEF-XMMPIXPASA-N. The full InChI is InChI=1S/C25H30F3N3O/c1-19-4-9-22(15-30-19)23(2,3)31-13-12-24(16-31,17-32-18-25(26,27)28)11-10-20-5-7-21(14-29)8-6-20/h4-9,15H,10-13,16-18H2,1-3H3/t24-/m1/s1.
What are the key properties of 4-[2-[(3R)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]-3-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]ethyl]benzonitrile?
4-[2-[(3R)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]-3-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]ethyl]benzonitrile has a molecular weight of 445.53 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]-3-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]ethyl]benzonitrile is sourced from PubChem (CID 172512404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).