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

C29H32F3N5O2 — CID 59150700

IUPACN-[2-oxo-2-[[1-[(4R)-1-quinolin-2-ylazepan-4-yl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN([C@@H]2CCCN(c3ccc4ccccc4n3)CC2)C1
InChIInChI=1S/C29H32F3N5O2/c30-29(31,32)22-7-3-6-21(17-22)28(39)33-18-27(38)34-23-12-15-37(19-23)24-8-4-14-36(16-13-24)26-11-10-20-5-1-2-9-25(20)35-26/h1-3,5-7,9-11,17,23-24H,4,8,12-16,18-19H2,(H,33,39)(H,34,38)/t23?,24-/m1/s1
InChIKeyBVZDCKOSRGPXKD-XMMISQBUSA-N
MW539.60 g/mol
LogP4.23
Rot. Bonds6

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

N-[2-oxo-2-[[1-[(4R)-1-quinolin-2-ylazepan-4-yl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 59150700) has the molecular formula C29H32F3N5O2 and a molecular weight of 539.60 g/mol. Its IUPAC name is N-[2-oxo-2-[[1-[(4R)-1-quinolin-2-ylazepan-4-yl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-oxo-2-[[1-[(4R)-1-quinolin-2-ylazepan-4-yl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
PubChem CID59150700
Molecular FormulaC29H32F3N5O2
Molecular Weight539.60 g/mol
Exact Mass539.25
IUPAC NameN-[2-oxo-2-[[1-[(4R)-1-quinolin-2-ylazepan-4-yl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN([C@@H]2CCCN(c3ccc4ccccc4n3)CC2)C1
InChIInChI=1S/C29H32F3N5O2/c30-29(31,32)22-7-3-6-21(17-22)28(39)33-18-27(38)34-23-12-15-37(19-23)24-8-4-14-36(16-13-24)26-11-10-20-5-1-2-9-25(20)35-26/h1-3,5-7,9-11,17,23-24H,4,8,12-16,18-19H2,(H,33,39)(H,34,38)/t23?,24-/m1/s1
InChIKeyBVZDCKOSRGPXKD-XMMISQBUSA-N
XLogP4.23
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.60
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(1-quinolin-2-ylazepan-4-yl)pyrrolidin-3-yl]methylideneamino]ethyl]-3-(trifluoromethyl)benzamide
CID 143453379
N-[2-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 154542142
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-[1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]azepan-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 68570723
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
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-hydroxy-4-(6-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69365684
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-[[1-[4-(4-acetylphenyl)-4-fluorocyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 162559759

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[[1-[(4R)-1-quinolin-2-ylazepan-4-yl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-oxo-2-[[1-[(4R)-1-quinolin-2-ylazepan-4-yl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide (CID 59150700) is N-[2-oxo-2-[[1-[(4R)-1-quinolin-2-ylazepan-4-yl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-oxo-2-[[1-[(4R)-1-quinolin-2-ylazepan-4-yl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-oxo-2-[[1-[(4R)-1-quinolin-2-ylazepan-4-yl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN([C@@H]2CCCN(c3ccc4ccccc4n3)CC2)C1.
What is the InChIKey of N-[2-oxo-2-[[1-[(4R)-1-quinolin-2-ylazepan-4-yl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is BVZDCKOSRGPXKD-XMMISQBUSA-N. The full InChI is InChI=1S/C29H32F3N5O2/c30-29(31,32)22-7-3-6-21(17-22)28(39)33-18-27(38)34-23-12-15-37(19-23)24-8-4-14-36(16-13-24)26-11-10-20-5-1-2-9-25(20)35-26/h1-3,5-7,9-11,17,23-24H,4,8,12-16,18-19H2,(H,33,39)(H,34,38)/t23?,24-/m1/s1.
What are the key properties of N-[2-oxo-2-[[1-[(4R)-1-quinolin-2-ylazepan-4-yl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide?
N-[2-oxo-2-[[1-[(4R)-1-quinolin-2-ylazepan-4-yl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 539.60 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[[1-[(4R)-1-quinolin-2-ylazepan-4-yl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59150700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).