4-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]amino]-4-oxobutanoic acid

C24H27F3N2O5 — CID 129456907

IUPAC4-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]amino]-4-oxobutanoic acid
SMILESCN(Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(C(F)(F)F)c2)C[C@H]1NC(=O)CCC(=O)O
InChIInChI=1S/C24H27F3N2O5/c1-29(14-15-6-3-2-4-7-15)22-18(28-20(30)10-11-21(31)32)13-19(23(22)33)34-17-9-5-8-16(12-17)24(25,26)27/h2-9,12,18-19,22-23,33H,10-11,13-14H2,1H3,(H,28,30)(H,31,32)/t18-,19-,22+,23+/m1/s1
InChIKeyNKGHDFVBEPABBI-VKGYTVAMSA-N
MW480.48 g/mol
LogP3.07
Rot. Bonds9

About 4-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]amino]-4-oxobutanoic acid

4-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]amino]-4-oxobutanoic acid (PubChem CID 129456907) has the molecular formula C24H27F3N2O5 and a molecular weight of 480.48 g/mol. Its IUPAC name is 4-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]amino]-4-oxobutanoic acid
PubChem CID129456907
Molecular FormulaC24H27F3N2O5
Molecular Weight480.48 g/mol
Exact Mass480.19
IUPAC Name4-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]amino]-4-oxobutanoic acid
SMILESCN(Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(C(F)(F)F)c2)C[C@H]1NC(=O)CCC(=O)O
InChIInChI=1S/C24H27F3N2O5/c1-29(14-15-6-3-2-4-7-15)22-18(28-20(30)10-11-21(31)32)13-19(23(22)33)34-17-9-5-8-16(12-17)24(25,26)27/h2-9,12,18-19,22-23,33H,10-11,13-14H2,1H3,(H,28,30)(H,31,32)/t18-,19-,22+,23+/m1/s1
InChIKeyNKGHDFVBEPABBI-VKGYTVAMSA-N
XLogP3.07
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]acetamide
CID 110155534
N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]-2-imidazol-1-ylacetamide
CID 129459829
N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-pyridin-3-ylacetamide
CID 110158519
tert-butyl N-[(1S,2R,3S,4S)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]carbamate
CID 110146233
N-[(1R,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-phenoxycyclopentyl]-2-methoxyacetamide
CID 110143549
2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethyl]benzoic acid
CID 110160261
(3R,4R)-1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol;oxalic acid
CID 70454092
1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol
CID 13320253
N-[(1R,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-(3-methoxyphenoxy)cyclopentyl]acetamide
CID 110157342
2-ethoxy-N-ethyl-3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-amine
CID 104676220
3-[methyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoic acid
CID 60988760
2-[benzyl(methyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2315099

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]amino]-4-oxobutanoic acid (CID 129456907) is 4-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]amino]-4-oxobutanoic acid is CN(Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(C(F)(F)F)c2)C[C@H]1NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]amino]-4-oxobutanoic acid?
The InChIKey is NKGHDFVBEPABBI-VKGYTVAMSA-N. The full InChI is InChI=1S/C24H27F3N2O5/c1-29(14-15-6-3-2-4-7-15)22-18(28-20(30)10-11-21(31)32)13-19(23(22)33)34-17-9-5-8-16(12-17)24(25,26)27/h2-9,12,18-19,22-23,33H,10-11,13-14H2,1H3,(H,28,30)(H,31,32)/t18-,19-,22+,23+/m1/s1.
What are the key properties of 4-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]amino]-4-oxobutanoic acid?
4-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]amino]-4-oxobutanoic acid has a molecular weight of 480.48 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 129456907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).