N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C20H22F3N3O2 — CID 90302049

IUPACN-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C20H22F3N3O2/c1-13(24-14(2)27)15-6-8-16(9-7-15)28-17-10-11-26(12-17)19-5-3-4-18(25-19)20(21,22)23/h3-9,13,17H,10-12H2,1-2H3,(H,24,27)/t13-,17+/m0/s1
InChIKeyFGRSBSGLTPFGBD-SUMWQHHRSA-N
MW393.41 g/mol
LogP3.96
Rot. Bonds5

About N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 90302049) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID90302049
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C20H22F3N3O2/c1-13(24-14(2)27)15-6-8-16(9-7-15)28-17-10-11-26(12-17)19-5-3-4-18(25-19)20(21,22)23/h3-9,13,17H,10-12H2,1-2H3,(H,24,27)/t13-,17+/m0/s1
InChIKeyFGRSBSGLTPFGBD-SUMWQHHRSA-N
XLogP3.96
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US10155760, Example 12
CID 118420154
6-(3,4-difluorophenyl)-4-(4-methoxybenzyl)-2-(2-morpholinoethylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45272848
6-(4-fluorophenyl)-4-(4-methoxybenzyl)-2-(2-morpholinoethylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45273795
6-(((3S,4S)/(3R,4R)-4-(2-(2-(3-Fluorophenoxy)ethylamino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine
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(2S)-2-(carbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide
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(2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide
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N-(2-methoxy-1-(4-(trifluoromethoxy)phenyl)ethyl)-6-methyl-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide
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2-(2-methylphenoxy)-N-(6-methyl-2-pyridinyl)propanamide
CID 2976902
N-(4-methyl-2-(pyrrolidin-1-yl)quinolin-6-yl)-2-(4-(trifluoromethyl)phenoxy)acetamide
CID 10025637
2-(3-Cyclopentyloxyphenyl)-1-[8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-4-yl]ethanone
CID 76317821
2-(3-Propan-2-yloxyphenyl)-1-[8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-4-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 90302049) is N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is FGRSBSGLTPFGBD-SUMWQHHRSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-13(24-14(2)27)15-6-8-16(9-7-15)28-17-10-11-26(12-17)19-5-3-4-18(25-19)20(21,22)23/h3-9,13,17H,10-12H2,1-2H3,(H,24,27)/t13-,17+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 393.41 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 90302049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).