N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]-2-imidazol-1-ylacetamide

C25H27F3N4O3 — CID 129459829

IUPACN-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]-2-imidazol-1-ylacetamide
SMILESCN(Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(C(F)(F)F)c2)C[C@H]1NC(=O)Cn1ccnc1
InChIInChI=1S/C25H27F3N4O3/c1-31(14-17-6-3-2-4-7-17)23-20(30-22(33)15-32-11-10-29-16-32)13-21(24(23)34)35-19-9-5-8-18(12-19)25(26,27)28/h2-12,16,20-21,23-24,34H,13-15H2,1H3,(H,30,33)/t20-,21-,23+,24+/m1/s1
InChIKeyYWYRIRPGDWNQNG-HTDNTCHWSA-N
MW488.51 g/mol
LogP3.10
Rot. Bonds8

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

N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]-2-imidazol-1-ylacetamide (PubChem CID 129459829) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]-2-imidazol-1-ylacetamide.

Molecular Properties

Compound NameN-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]-2-imidazol-1-ylacetamide
PubChem CID129459829
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC NameN-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]-2-imidazol-1-ylacetamide
SMILESCN(Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(C(F)(F)F)c2)C[C@H]1NC(=O)Cn1ccnc1
InChIInChI=1S/C25H27F3N4O3/c1-31(14-17-6-3-2-4-7-17)23-20(30-22(33)15-32-11-10-29-16-32)13-21(24(23)34)35-19-9-5-8-18(12-19)25(26,27)28/h2-12,16,20-21,23-24,34H,13-15H2,1H3,(H,30,33)/t20-,21-,23+,24+/m1/s1
InChIKeyYWYRIRPGDWNQNG-HTDNTCHWSA-N
XLogP3.10
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]amino]-4-oxobutanoic acid
CID 129456907
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]-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
3-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamoyl]benzoic acid
CID 110148132
N-[(1R,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-phenoxycyclopentyl]-2-methoxyacetamide
CID 110143549
(3R,4R)-1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol;oxalic acid
CID 70454092
2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethyl]benzoic acid
CID 110160261
1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol
CID 13320253
1-[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-2-imidazol-1-ylethanone
CID 110146632
1-(2-imidazol-1-ylethyl)-1-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 119067663
N-[(1R,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-(3-methoxyphenoxy)cyclopentyl]acetamide
CID 110157342

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]-2-imidazol-1-ylacetamide?
The IUPAC name of N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]-2-imidazol-1-ylacetamide (CID 129459829) is N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]-2-imidazol-1-ylacetamide.
What is the SMILES notation for N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]-2-imidazol-1-ylacetamide?
The canonical SMILES for N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]-2-imidazol-1-ylacetamide is CN(Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(C(F)(F)F)c2)C[C@H]1NC(=O)Cn1ccnc1.
What is the InChIKey of N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]-2-imidazol-1-ylacetamide?
The InChIKey is YWYRIRPGDWNQNG-HTDNTCHWSA-N. The full InChI is InChI=1S/C25H27F3N4O3/c1-31(14-17-6-3-2-4-7-17)23-20(30-22(33)15-32-11-10-29-16-32)13-21(24(23)34)35-19-9-5-8-18(12-19)25(26,27)28/h2-12,16,20-21,23-24,34H,13-15H2,1H3,(H,30,33)/t20-,21-,23+,24+/m1/s1.
What are the key properties of N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]-2-imidazol-1-ylacetamide?
N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]-2-imidazol-1-ylacetamide has a molecular weight of 488.51 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]-2-imidazol-1-ylacetamide is sourced from PubChem (CID 129459829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).