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

C30H32F3N5O2 — CID 143453379

IUPACN-[2-oxo-2-[[1-(1-quinolin-2-ylazepan-4-yl)pyrrolidin-3-yl]methylideneamino]ethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)/N=C/C1CCN(C2CCCN(c3ccc4ccccc4n3)CC2)C1
InChIInChI=1S/C30H32F3N5O2/c31-30(32,33)24-7-3-6-23(17-24)29(40)35-19-28(39)34-18-21-12-15-38(20-21)25-8-4-14-37(16-13-25)27-11-10-22-5-1-2-9-26(22)36-27/h1-3,5-7,9-11,17-18,21,25H,4,8,12-16,19-20H2,(H,35,40)/b34-18+
InChIKeyYGNUGXXSNDDPQR-FABQOPTDSA-N
MW551.61 g/mol
LogP4.96
Rot. Bonds6

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

N-[2-oxo-2-[[1-(1-quinolin-2-ylazepan-4-yl)pyrrolidin-3-yl]methylideneamino]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 143453379) has the molecular formula C30H32F3N5O2 and a molecular weight of 551.61 g/mol. Its IUPAC name is N-[2-oxo-2-[[1-(1-quinolin-2-ylazepan-4-yl)pyrrolidin-3-yl]methylideneamino]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-oxo-2-[[1-(1-quinolin-2-ylazepan-4-yl)pyrrolidin-3-yl]methylideneamino]ethyl]-3-(trifluoromethyl)benzamide
PubChem CID143453379
Molecular FormulaC30H32F3N5O2
Molecular Weight551.61 g/mol
Exact Mass551.25
IUPAC NameN-[2-oxo-2-[[1-(1-quinolin-2-ylazepan-4-yl)pyrrolidin-3-yl]methylideneamino]ethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)/N=C/C1CCN(C2CCCN(c3ccc4ccccc4n3)CC2)C1
InChIInChI=1S/C30H32F3N5O2/c31-30(32,33)24-7-3-6-23(17-24)29(40)35-19-28(39)34-18-21-12-15-38(20-21)25-8-4-14-37(16-13-25)27-11-10-22-5-1-2-9-26(22)36-27/h1-3,5-7,9-11,17-18,21,25H,4,8,12-16,19-20H2,(H,35,40)/b34-18+
InChIKeyYGNUGXXSNDDPQR-FABQOPTDSA-N
XLogP4.96
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.61
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-oxo-2-[[1-[(4R)-1-quinolin-2-ylazepan-4-yl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 59150700
N-[2-[[1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]pyrrolidin-3-yl]methylideneamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 143453688
N-[2-oxo-2-[[(3R)-1-(1-phenylazepan-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 59150588
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
2-(4-pyrrolidin-1-ylazepan-1-yl)quinoline
CID 71192818
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
pyrrolidin-1-yl-[1-(1-quinolin-2-ylpiperidin-4-yl)piperidin-3-yl]methanone
CID 56868951
N-(2-quinolin-2-ylethyl)-3-(trifluoromethyl)benzamide
CID 172890631
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-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 141274805

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[[1-(1-quinolin-2-ylazepan-4-yl)pyrrolidin-3-yl]methylideneamino]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-oxo-2-[[1-(1-quinolin-2-ylazepan-4-yl)pyrrolidin-3-yl]methylideneamino]ethyl]-3-(trifluoromethyl)benzamide (CID 143453379) is N-[2-oxo-2-[[1-(1-quinolin-2-ylazepan-4-yl)pyrrolidin-3-yl]methylideneamino]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-oxo-2-[[1-(1-quinolin-2-ylazepan-4-yl)pyrrolidin-3-yl]methylideneamino]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-oxo-2-[[1-(1-quinolin-2-ylazepan-4-yl)pyrrolidin-3-yl]methylideneamino]ethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)/N=C/C1CCN(C2CCCN(c3ccc4ccccc4n3)CC2)C1.
What is the InChIKey of N-[2-oxo-2-[[1-(1-quinolin-2-ylazepan-4-yl)pyrrolidin-3-yl]methylideneamino]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YGNUGXXSNDDPQR-FABQOPTDSA-N. The full InChI is InChI=1S/C30H32F3N5O2/c31-30(32,33)24-7-3-6-23(17-24)29(40)35-19-28(39)34-18-21-12-15-38(20-21)25-8-4-14-37(16-13-25)27-11-10-22-5-1-2-9-26(22)36-27/h1-3,5-7,9-11,17-18,21,25H,4,8,12-16,19-20H2,(H,35,40)/b34-18+.
What are the key properties of N-[2-oxo-2-[[1-(1-quinolin-2-ylazepan-4-yl)pyrrolidin-3-yl]methylideneamino]ethyl]-3-(trifluoromethyl)benzamide?
N-[2-oxo-2-[[1-(1-quinolin-2-ylazepan-4-yl)pyrrolidin-3-yl]methylideneamino]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 551.61 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[[1-(1-quinolin-2-ylazepan-4-yl)pyrrolidin-3-yl]methylideneamino]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 143453379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).