N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide

C24H29F3N6O — CID 162468267

IUPACN-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide
SMILESCC(C(=O)N[C@@H]1C[C@H](C(F)(F)F)CN(c2ccc(C#N)c3ncccc23)C1)N1CCN(C)CC1
InChIInChI=1S/C24H29F3N6O/c1-16(32-10-8-31(2)9-11-32)23(34)30-19-12-18(24(25,26)27)14-33(15-19)21-6-5-17(13-28)22-20(21)4-3-7-29-22/h3-7,16,18-19H,8-12,14-15H2,1-2H3,(H,30,34)/t16?,18-,19+/m0/s1
InChIKeyRGTHLKAYZKMTGU-NGFYBIIMSA-N
MW474.53 g/mol
LogP2.62
Rot. Bonds4

About N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide

N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide (PubChem CID 162468267) has the molecular formula C24H29F3N6O and a molecular weight of 474.53 g/mol. Its IUPAC name is N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide
PubChem CID162468267
Molecular FormulaC24H29F3N6O
Molecular Weight474.53 g/mol
Exact Mass474.24
IUPAC NameN-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide
SMILESCC(C(=O)N[C@@H]1C[C@H](C(F)(F)F)CN(c2ccc(C#N)c3ncccc23)C1)N1CCN(C)CC1
InChIInChI=1S/C24H29F3N6O/c1-16(32-10-8-31(2)9-11-32)23(34)30-19-12-18(24(25,26)27)14-33(15-19)21-6-5-17(13-28)22-20(21)4-3-7-29-22/h3-7,16,18-19H,8-12,14-15H2,1-2H3,(H,30,34)/t16?,18-,19+/m0/s1
InChIKeyRGTHLKAYZKMTGU-NGFYBIIMSA-N
XLogP2.62
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide
CID 146329280
N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(dimethylamino)acetamide
CID 129240626
N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(3,3-dimethylpyrrolidin-1-yl)acetamide
CID 145336540
(3S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3-fluoropyrrolidine-3-carboxamide
CID 146329558
(3S,4S)-1-(8-cyanoquinolin-5-yl)-N-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 146440477
N-[(3S,5R)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 129241030
tert-butyl (2S)-2-[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 152676520
(2S)-2-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
CID 121411655
N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)prop-2-enamide
CID 156694852
(2S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide
CID 121411608
5-[(3S,5S)-3-methyl-5-[(3R)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile
CID 158441484
5-[(3S,5S)-3-methyl-5-[(3S)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile
CID 158441485

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide (CID 162468267) is N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide is CC(C(=O)N[C@@H]1C[C@H](C(F)(F)F)CN(c2ccc(C#N)c3ncccc23)C1)N1CCN(C)CC1.
What is the InChIKey of N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is RGTHLKAYZKMTGU-NGFYBIIMSA-N. The full InChI is InChI=1S/C24H29F3N6O/c1-16(32-10-8-31(2)9-11-32)23(34)30-19-12-18(24(25,26)27)14-33(15-19)21-6-5-17(13-28)22-20(21)4-3-7-29-22/h3-7,16,18-19H,8-12,14-15H2,1-2H3,(H,30,34)/t16?,18-,19+/m0/s1.
What are the key properties of N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide?
N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 474.53 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 162468267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).