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

C21H25F3N4O2 — CID 91668872

IUPAC1,1-dimethyl-3-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]urea
SMILESC[C@H](NC(=O)N(C)C)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C21H25F3N4O2/c1-14(25-20(29)27(2)3)15-7-9-16(10-8-15)30-17-11-12-28(13-17)19-6-4-5-18(26-19)21(22,23)24/h4-10,14,17H,11-13H2,1-3H3,(H,25,29)/t14-,17?/m0/s1
InChIKeyUAZQMKCXLHBUTL-MBIQTGHCSA-N
MW422.45 g/mol
LogP4.09
Rot. Bonds5

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

1,1-dimethyl-3-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]urea (PubChem CID 91668872) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]urea
PubChem CID91668872
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Name1,1-dimethyl-3-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]urea
SMILESC[C@H](NC(=O)N(C)C)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C21H25F3N4O2/c1-14(25-20(29)27(2)3)15-7-9-16(10-8-15)30-17-11-12-28(13-17)19-6-4-5-18(26-19)21(22,23)24/h4-10,14,17H,11-13H2,1-3H3,(H,25,29)/t14-,17?/m0/s1
InChIKeyUAZQMKCXLHBUTL-MBIQTGHCSA-N
XLogP4.09
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]urea (CID 91668872) is 1,1-dimethyl-3-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]urea is C[C@H](NC(=O)N(C)C)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1.
What is the InChIKey of 1,1-dimethyl-3-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]urea?
The InChIKey is UAZQMKCXLHBUTL-MBIQTGHCSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-14(25-20(29)27(2)3)15-7-9-16(10-8-15)30-17-11-12-28(13-17)19-6-4-5-18(26-19)21(22,23)24/h4-10,14,17H,11-13H2,1-3H3,(H,25,29)/t14-,17?/m0/s1.
What are the key properties of 1,1-dimethyl-3-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]urea?
1,1-dimethyl-3-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]urea has a molecular weight of 422.45 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]urea is sourced from PubChem (CID 91668872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).