3-[(1S)-1-[4-[1-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea

C21H24F4N4O2 — CID 91668636

IUPAC3-[(1S)-1-[4-[1-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea
SMILESC[C@H](NC(=O)N(C)C)c1ccc(OC2CCN(c3ccc(F)c(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C21H24F4N4O2/c1-13(26-20(30)28(2)3)14-4-6-15(7-5-14)31-16-10-11-29(12-16)18-9-8-17(22)19(27-18)21(23,24)25/h4-9,13,16H,10-12H2,1-3H3,(H,26,30)/t13-,16?/m0/s1
InChIKeyXOYFHQQHUBUNAZ-KNVGNIICSA-N
MW440.44 g/mol
LogP4.23
Rot. Bonds5

About 3-[(1S)-1-[4-[1-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea

3-[(1S)-1-[4-[1-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea (PubChem CID 91668636) has the molecular formula C21H24F4N4O2 and a molecular weight of 440.44 g/mol. Its IUPAC name is 3-[(1S)-1-[4-[1-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(1S)-1-[4-[1-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea
PubChem CID91668636
Molecular FormulaC21H24F4N4O2
Molecular Weight440.44 g/mol
Exact Mass440.18
IUPAC Name3-[(1S)-1-[4-[1-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea
SMILESC[C@H](NC(=O)N(C)C)c1ccc(OC2CCN(c3ccc(F)c(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C21H24F4N4O2/c1-13(26-20(30)28(2)3)14-4-6-15(7-5-14)31-16-10-11-29(12-16)18-9-8-17(22)19(27-18)21(23,24)25/h4-9,13,16H,10-12H2,1-3H3,(H,26,30)/t13-,16?/m0/s1
InChIKeyXOYFHQQHUBUNAZ-KNVGNIICSA-N
XLogP4.23
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3,4-difluorophenyl)-4-(4-methoxybenzyl)-2-(2-morpholinoethylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45272848
6-(((3S,4S)/(3R,4R)-4-(2-(2-(3-Fluorophenoxy)ethylamino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine
CID 46880968
(2S)-2-(carbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide
CID 57404708
N-(2-methoxy-1-(4-(trifluoromethoxy)phenyl)ethyl)-6-methyl-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide
CID 117949190
ethyl N-[2-amino-6-[[4-(trifluoromethoxy)phenyl]methylamino]pyridin-3-yl]carbamate
CID 137420914
1-[2-[[6-[4-[4-(Trifluoromethyl)phenoxy]phenyl]pyridin-2-yl]methylamino]ethyl]imidazolidin-2-one
CID 56943524
1-[2-[[6-[4-(4-Fluorophenoxy)phenyl]-2-pyridinyl]methylamino]ethyl]imidazolidin-2-one
CID 56943550
1-[2-[2-[6-[4-(4-Fluorophenoxy)phenyl]-2-pyridinyl]ethylamino]ethyl]imidazolidin-2-one
CID 56943551
US9656959, Example 11
CID 57404707
US9656959, Example 64
CID 57405388
US9656959, Example 61
CID 57405560
US9656959, Example 89
CID 57406249

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[4-[1-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[(1S)-1-[4-[1-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea (CID 91668636) is 3-[(1S)-1-[4-[1-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(1S)-1-[4-[1-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[(1S)-1-[4-[1-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea is C[C@H](NC(=O)N(C)C)c1ccc(OC2CCN(c3ccc(F)c(C(F)(F)F)n3)C2)cc1.
What is the InChIKey of 3-[(1S)-1-[4-[1-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea?
The InChIKey is XOYFHQQHUBUNAZ-KNVGNIICSA-N. The full InChI is InChI=1S/C21H24F4N4O2/c1-13(26-20(30)28(2)3)14-4-6-15(7-5-14)31-16-10-11-29(12-16)18-9-8-17(22)19(27-18)21(23,24)25/h4-9,13,16H,10-12H2,1-3H3,(H,26,30)/t13-,16?/m0/s1.
What are the key properties of 3-[(1S)-1-[4-[1-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea?
3-[(1S)-1-[4-[1-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea has a molecular weight of 440.44 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[4-[1-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 91668636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).