2-ethyl-6-methoxy-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide

C20H27F3N2O3 — CID 53339682

IUPAC2-ethyl-6-methoxy-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
SMILESCCc1cc(C(F)(F)F)cc(OC)c1C(=O)N[C@@H]1COCC[C@H]1N1CCCC1
InChIInChI=1S/C20H27F3N2O3/c1-3-13-10-14(20(21,22)23)11-17(27-2)18(13)19(26)24-15-12-28-9-6-16(15)25-7-4-5-8-25/h10-11,15-16H,3-9,12H2,1-2H3,(H,24,26)/t15-,16-/m1/s1
InChIKeySXWTXKRAVWVHMI-HZPDHXFCSA-N
MW400.44 g/mol
LogP3.26
Rot. Bonds5

About 2-ethyl-6-methoxy-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide

2-ethyl-6-methoxy-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide (PubChem CID 53339682) has the molecular formula C20H27F3N2O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-ethyl-6-methoxy-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-ethyl-6-methoxy-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
PubChem CID53339682
Molecular FormulaC20H27F3N2O3
Molecular Weight400.44 g/mol
Exact Mass400.20
IUPAC Name2-ethyl-6-methoxy-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
SMILESCCc1cc(C(F)(F)F)cc(OC)c1C(=O)N[C@@H]1COCC[C@H]1N1CCCC1
InChIInChI=1S/C20H27F3N2O3/c1-3-13-10-14(20(21,22)23)11-17(27-2)18(13)19(26)24-15-12-28-9-6-16(15)25-7-4-5-8-25/h10-11,15-16H,3-9,12H2,1-2H3,(H,24,26)/t15-,16-/m1/s1
InChIKeySXWTXKRAVWVHMI-HZPDHXFCSA-N
XLogP3.26
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-Fluoropropyl)-2,3-dimethoxy-N-(((2S)-1-(2-propen-1-yl)-2-pyrrolidinyl)methyl)benzamide
CID 10021692
N-(1-Ethyl-pyrrolidin-2-ylmethyl)-5-(3-fluoro-propyl)-2,3-dimethoxy-benzamide
CID 10043596
US10174000, Example 27
CID 126622195
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-propylbenzamide
CID 15167693
(S)-5-Ethyl-N-((1-ethylpyrrolidin-2-yl)methyl)-2-methoxybenzamide
CID 15167698
5-Fluoropropylepidepride
CID 86218
Desmethoxyfallypride
CID 10404663
(+/-)-7-isopropoxy-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-6(2H)-one
CID 11231392
(+/-)-1,3,4,10b-tetrahydro-7-methoxy-pyrazino[2,1-a]isoindol-6(2H)-one
CID 11290492
(+/-)-1,3,4,10b-tetrahydro-7-trifluoromethoxypyrazino[2,1-a]-isoindol-6(2H)-one
CID 11448649
7-Iodo-3-methoxy-naphthalene-2-carboxylic acid (1-ethyl-pyrrolidin-2-ylmethyl)-amide (INAP)
CID 14528113
3-Methoxy-naphthalene-2-carboxylic acid (1-ethyl-pyrrolidin-2-ylmethyl)-amide
CID 14528115

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-methoxy-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-ethyl-6-methoxy-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide (CID 53339682) is 2-ethyl-6-methoxy-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-ethyl-6-methoxy-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-ethyl-6-methoxy-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide is CCc1cc(C(F)(F)F)cc(OC)c1C(=O)N[C@@H]1COCC[C@H]1N1CCCC1.
What is the InChIKey of 2-ethyl-6-methoxy-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is SXWTXKRAVWVHMI-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H27F3N2O3/c1-3-13-10-14(20(21,22)23)11-17(27-2)18(13)19(26)24-15-12-28-9-6-16(15)25-7-4-5-8-25/h10-11,15-16H,3-9,12H2,1-2H3,(H,24,26)/t15-,16-/m1/s1.
What are the key properties of 2-ethyl-6-methoxy-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide?
2-ethyl-6-methoxy-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 400.44 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-methoxy-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 53339682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).