benzyl (4S)-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]azepane-1-carboxylate

C28H33F3N4O4 — CID 59150675

IUPACbenzyl (4S)-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]azepane-1-carboxylate
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN([C@H]2CCCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C28H33F3N4O4/c29-28(30,31)22-9-4-8-21(16-22)26(37)32-17-25(36)33-23-11-14-35(18-23)24-10-5-13-34(15-12-24)27(38)39-19-20-6-2-1-3-7-20/h1-4,6-9,16,23-24H,5,10-15,17-19H2,(H,32,37)(H,33,36)/t23?,24-/m0/s1
InChIKeyOXTMJTVEXSKDEH-CGAIIQECSA-N
MW546.59 g/mol
LogP3.82
Rot. Bonds7

About benzyl (4S)-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]azepane-1-carboxylate

benzyl (4S)-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]azepane-1-carboxylate (PubChem CID 59150675) has the molecular formula C28H33F3N4O4 and a molecular weight of 546.59 g/mol. Its IUPAC name is benzyl (4S)-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]azepane-1-carboxylate
PubChem CID59150675
Molecular FormulaC28H33F3N4O4
Molecular Weight546.59 g/mol
Exact Mass546.25
IUPAC Namebenzyl (4S)-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]azepane-1-carboxylate
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN([C@H]2CCCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C28H33F3N4O4/c29-28(30,31)22-9-4-8-21(16-22)26(37)32-17-25(36)33-23-11-14-35(18-23)24-10-5-13-34(15-12-24)27(38)39-19-20-6-2-1-3-7-20/h1-4,6-9,16,23-24H,5,10-15,17-19H2,(H,32,37)(H,33,36)/t23?,24-/m0/s1
InChIKeyOXTMJTVEXSKDEH-CGAIIQECSA-N
XLogP3.82
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.59
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 154542142
N-[2-oxo-2-[[(3R)-1-(1-phenylazepan-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 59150588
N-[2-oxo-2-[[1-[(4R)-1-quinolin-2-ylazepan-4-yl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 59150700
N-[2-[[(3R)-1-[1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]azepan-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 68570723
N-[2-[[(3R)-1-[1-[4-(diethylcarbamoyl)phenyl]azepan-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 59150718
N-[2-oxo-2-[[(3R)-1-[4-(2H-1,3-thiazol-3-yl)cyclohexyl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 141259343
N-[2-[[(3R)-1-[1-[4-fluoro-3-(iodomethyl)phenyl]piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 89357815
N-[2-[[1-[4-(4-acetylphenyl)-4-fluorocyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 162559759
N-[2-[[(3R)-1-[1-[4-(morpholine-4-carbonyl)phenyl]pyrrolidin-3-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 16666599
N-[2-[[1-[3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 68731641
N-[2-[[(3R)-1-[4-hydroxy-4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787544
N-[2-[[(3R)-1-[4-[4-(ethylcarbamoyl)phenyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787793

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]azepane-1-carboxylate?
The IUPAC name of benzyl (4S)-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]azepane-1-carboxylate (CID 59150675) is benzyl (4S)-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for benzyl (4S)-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for benzyl (4S)-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]azepane-1-carboxylate is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN([C@H]2CCCN(C(=O)OCc3ccccc3)CC2)C1.
What is the InChIKey of benzyl (4S)-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]azepane-1-carboxylate?
The InChIKey is OXTMJTVEXSKDEH-CGAIIQECSA-N. The full InChI is InChI=1S/C28H33F3N4O4/c29-28(30,31)22-9-4-8-21(16-22)26(37)32-17-25(36)33-23-11-14-35(18-23)24-10-5-13-34(15-12-24)27(38)39-19-20-6-2-1-3-7-20/h1-4,6-9,16,23-24H,5,10-15,17-19H2,(H,32,37)(H,33,36)/t23?,24-/m0/s1.
What are the key properties of benzyl (4S)-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]azepane-1-carboxylate?
benzyl (4S)-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]azepane-1-carboxylate has a molecular weight of 546.59 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 59150675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).