N-[(3R)-1-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide

C25H27F3N4O — CID 171658302

IUPACN-[(3R)-1-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(c2ccc3nccc(N[C@H](C)c4cccc(C(F)(F)F)c4C)c3c2)C1
InChIInChI=1S/C25H27F3N4O/c1-15-20(5-4-6-22(15)25(26,27)28)16(2)30-24-9-11-29-23-8-7-19(13-21(23)24)32-12-10-18(14-32)31-17(3)33/h4-9,11,13,16,18H,10,12,14H2,1-3H3,(H,29,30)(H,31,33)/t16-,18-/m1/s1
InChIKeyWUIOJKPDTTXRQK-SJLPKXTDSA-N
MW456.51 g/mol
LogP5.45
Rot. Bonds5

About N-[(3R)-1-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide

N-[(3R)-1-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide (PubChem CID 171658302) has the molecular formula C25H27F3N4O and a molecular weight of 456.51 g/mol. Its IUPAC name is N-[(3R)-1-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide
PubChem CID171658302
Molecular FormulaC25H27F3N4O
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC NameN-[(3R)-1-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(c2ccc3nccc(N[C@H](C)c4cccc(C(F)(F)F)c4C)c3c2)C1
InChIInChI=1S/C25H27F3N4O/c1-15-20(5-4-6-22(15)25(26,27)28)16(2)30-24-9-11-29-23-8-7-19(13-21(23)24)32-12-10-18(14-32)31-17(3)33/h4-9,11,13,16,18H,10,12,14H2,1-3H3,(H,29,30)(H,31,33)/t16-,18-/m1/s1
InChIKeyWUIOJKPDTTXRQK-SJLPKXTDSA-N
XLogP5.45
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Fce 23884
CID 65898
Urea, N-5-isoquinolinyl-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]-
CID 9998549
N-[3-fluoro-4-(1-pyrrolidinyl)benzyl]-N'-(3-methyl-5-isoquinolinyl)urea
CID 10022547
SB-410220
CID 10065953
5-Vinyl-3-pyridinecarbonitrile, 38
CID 44251775
5-Vinyl-3-pyridinecarbonitrile, 28
CID 44473017
1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)-4-[5-(trifluoromethyl)pyridin-2-yl]pyridin-2-one
CID 49869209
Benzene-1,4-diamine, N-(benzo(g)quinolin-4-yl)-N'-(2-(diethylamino)ethyl)-
CID 182786
4-[4-(benzo[g]quinolin-4-ylamino)phenyl]-N,N-diethylpiperazine-1-carboxamide
CID 2832016
N-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-2-naphthalen-2-ylacetamide
CID 9801682
(R)-N-(1-(3-Aminobenzyl)pyrrolidin-3-yl)isoquinolin-5-amine
CID 9840006
N-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-2-(4-pyridin-4-ylnaphthalen-1-yl)acetamide
CID 9913344

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3R)-1-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide (CID 171658302) is N-[(3R)-1-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-1-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CCN(c2ccc3nccc(N[C@H](C)c4cccc(C(F)(F)F)c4C)c3c2)C1.
What is the InChIKey of N-[(3R)-1-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is WUIOJKPDTTXRQK-SJLPKXTDSA-N. The full InChI is InChI=1S/C25H27F3N4O/c1-15-20(5-4-6-22(15)25(26,27)28)16(2)30-24-9-11-29-23-8-7-19(13-21(23)24)32-12-10-18(14-32)31-17(3)33/h4-9,11,13,16,18H,10,12,14H2,1-3H3,(H,29,30)(H,31,33)/t16-,18-/m1/s1.
What are the key properties of N-[(3R)-1-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide?
N-[(3R)-1-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 456.51 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 171658302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).