N-[2-oxo-2-[[(3R)-1-(1-phenylazepan-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide

C26H31F3N4O2 — CID 59150588

IUPACN-[2-oxo-2-[[(3R)-1-(1-phenylazepan-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCCN(c3ccccc3)CC2)C1
InChIInChI=1S/C26H31F3N4O2/c27-26(28,29)20-7-4-6-19(16-20)25(35)30-17-24(34)31-21-11-14-33(18-21)23-10-5-13-32(15-12-23)22-8-2-1-3-9-22/h1-4,6-9,16,21,23H,5,10-15,17-18H2,(H,30,35)(H,31,34)/t21-,23?/m1/s1
InChIKeyXTMCHUQHXDTRKG-FKHAVUOCSA-N
MW488.55 g/mol
LogP3.68
Rot. Bonds6

About N-[2-oxo-2-[[(3R)-1-(1-phenylazepan-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide

N-[2-oxo-2-[[(3R)-1-(1-phenylazepan-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 59150588) has the molecular formula C26H31F3N4O2 and a molecular weight of 488.55 g/mol. Its IUPAC name is N-[2-oxo-2-[[(3R)-1-(1-phenylazepan-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-oxo-2-[[(3R)-1-(1-phenylazepan-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
PubChem CID59150588
Molecular FormulaC26H31F3N4O2
Molecular Weight488.55 g/mol
Exact Mass488.24
IUPAC NameN-[2-oxo-2-[[(3R)-1-(1-phenylazepan-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCCN(c3ccccc3)CC2)C1
InChIInChI=1S/C26H31F3N4O2/c27-26(28,29)20-7-4-6-19(16-20)25(35)30-17-24(34)31-21-11-14-33(18-21)23-10-5-13-32(15-12-23)22-8-2-1-3-9-22/h1-4,6-9,16,21,23H,5,10-15,17-18H2,(H,30,35)(H,31,34)/t21-,23?/m1/s1
InChIKeyXTMCHUQHXDTRKG-FKHAVUOCSA-N
XLogP3.68
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[(3R)-1-[1-[4-(diethylcarbamoyl)phenyl]azepan-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 59150718
N-[2-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 154542142
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-oxo-2-[[1-[(4R)-1-quinolin-2-ylazepan-4-yl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 59150700
benzyl (4S)-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]azepane-1-carboxylate
CID 59150675
N-[2-[[(3R)-1-[1-[4-fluoro-3-(iodomethyl)phenyl]piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 89357815
3-tert-butyl-N-[2-[[(3R)-1-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide
CID 67004653
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-oxo-2-[[(3R)-1-[4-(2H-1,3-thiazol-3-yl)cyclohexyl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 141259343
N-[2-[[1-[4-(4-acetylphenyl)-4-fluorocyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 162559759
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

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[[(3R)-1-(1-phenylazepan-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-oxo-2-[[(3R)-1-(1-phenylazepan-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide (CID 59150588) is N-[2-oxo-2-[[(3R)-1-(1-phenylazepan-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-oxo-2-[[(3R)-1-(1-phenylazepan-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-oxo-2-[[(3R)-1-(1-phenylazepan-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCCN(c3ccccc3)CC2)C1.
What is the InChIKey of N-[2-oxo-2-[[(3R)-1-(1-phenylazepan-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is XTMCHUQHXDTRKG-FKHAVUOCSA-N. The full InChI is InChI=1S/C26H31F3N4O2/c27-26(28,29)20-7-4-6-19(16-20)25(35)30-17-24(34)31-21-11-14-33(18-21)23-10-5-13-32(15-12-23)22-8-2-1-3-9-22/h1-4,6-9,16,21,23H,5,10-15,17-18H2,(H,30,35)(H,31,34)/t21-,23?/m1/s1.
What are the key properties of N-[2-oxo-2-[[(3R)-1-(1-phenylazepan-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide?
N-[2-oxo-2-[[(3R)-1-(1-phenylazepan-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 488.55 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[[(3R)-1-(1-phenylazepan-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59150588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).