2-ethoxy-N-[(3R,4S)-4-methoxy-1-[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]pyrrolidin-3-yl]acetamide

C20H23F3N4O4 — CID 177185911

IUPAC2-ethoxy-N-[(3R,4S)-4-methoxy-1-[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]pyrrolidin-3-yl]acetamide
SMILESCCOCC(=O)N[C@@H]1CN(c2cccc(Oc3cnc(C(F)(F)F)nc3)c2)C[C@@H]1OC
InChIInChI=1S/C20H23F3N4O4/c1-3-30-12-18(28)26-16-10-27(11-17(16)29-2)13-5-4-6-14(7-13)31-15-8-24-19(25-9-15)20(21,22)23/h4-9,16-17H,3,10-12H2,1-2H3,(H,26,28)/t16-,17+/m1/s1
InChIKeyBKTAIXLJYDRODW-SJORKVTESA-N
MW440.42 g/mol
LogP2.64
Rot. Bonds8

About 2-ethoxy-N-[(3R,4S)-4-methoxy-1-[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]pyrrolidin-3-yl]acetamide

2-ethoxy-N-[(3R,4S)-4-methoxy-1-[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]pyrrolidin-3-yl]acetamide (PubChem CID 177185911) has the molecular formula C20H23F3N4O4 and a molecular weight of 440.42 g/mol. Its IUPAC name is 2-ethoxy-N-[(3R,4S)-4-methoxy-1-[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-ethoxy-N-[(3R,4S)-4-methoxy-1-[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]pyrrolidin-3-yl]acetamide
PubChem CID177185911
Molecular FormulaC20H23F3N4O4
Molecular Weight440.42 g/mol
Exact Mass440.17
IUPAC Name2-ethoxy-N-[(3R,4S)-4-methoxy-1-[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]pyrrolidin-3-yl]acetamide
SMILESCCOCC(=O)N[C@@H]1CN(c2cccc(Oc3cnc(C(F)(F)F)nc3)c2)C[C@@H]1OC
InChIInChI=1S/C20H23F3N4O4/c1-3-30-12-18(28)26-16-10-27(11-17(16)29-2)13-5-4-6-14(7-13)31-15-8-24-19(25-9-15)20(21,22)23/h4-9,16-17H,3,10-12H2,1-2H3,(H,26,28)/t16-,17+/m1/s1
InChIKeyBKTAIXLJYDRODW-SJORKVTESA-N
XLogP2.64
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(cyclobutylmethoxy)acetamide;5-(3-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine
CID 177185925
2-[(3-methyloxetan-3-yl)methoxy]-N-[(3S)-1-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidin-3-yl]acetamide
CID 177186053
2-phenoxy-N-[(3S)-1-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidin-3-yl]acetamide
CID 177185716
2-(oxolan-3-yloxy)acetamide;5-(3-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine
CID 177186018
2-ethoxy-N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide;hydrochloride
CID 161309199
2-ethoxy-N-[4-(3-fluorophenoxy)oxan-3-yl]acetamide
CID 156609137
N-[(1R,2R)-2-methylcyclohexyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 8024431
N-[(3S)-1-[3-(4-cyanophenoxy)phenyl]piperidin-3-yl]-2-(cyclopropylmethoxy)acetamide
CID 177185989
tert-butyl 3-[3-(methoxymethoxy)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 177022191
N-(2-methylcyclohexyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 46535941
2-[3-(3-tert-butylazetidin-1-yl)phenoxy]acetic acid
CID 79694734
2-cyano-N-[(3S,4R)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]acetamide
CID 146113441

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(3R,4S)-4-methoxy-1-[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-ethoxy-N-[(3R,4S)-4-methoxy-1-[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]pyrrolidin-3-yl]acetamide (CID 177185911) is 2-ethoxy-N-[(3R,4S)-4-methoxy-1-[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-ethoxy-N-[(3R,4S)-4-methoxy-1-[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-ethoxy-N-[(3R,4S)-4-methoxy-1-[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]pyrrolidin-3-yl]acetamide is CCOCC(=O)N[C@@H]1CN(c2cccc(Oc3cnc(C(F)(F)F)nc3)c2)C[C@@H]1OC.
What is the InChIKey of 2-ethoxy-N-[(3R,4S)-4-methoxy-1-[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]pyrrolidin-3-yl]acetamide?
The InChIKey is BKTAIXLJYDRODW-SJORKVTESA-N. The full InChI is InChI=1S/C20H23F3N4O4/c1-3-30-12-18(28)26-16-10-27(11-17(16)29-2)13-5-4-6-14(7-13)31-15-8-24-19(25-9-15)20(21,22)23/h4-9,16-17H,3,10-12H2,1-2H3,(H,26,28)/t16-,17+/m1/s1.
What are the key properties of 2-ethoxy-N-[(3R,4S)-4-methoxy-1-[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]pyrrolidin-3-yl]acetamide?
2-ethoxy-N-[(3R,4S)-4-methoxy-1-[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]pyrrolidin-3-yl]acetamide has a molecular weight of 440.42 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[(3R,4S)-4-methoxy-1-[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 177185911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).