(3S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3-fluoropyrrolidine-3-carboxamide

C21H21F4N5O — CID 146329558

IUPAC(3S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3-fluoropyrrolidine-3-carboxamide
SMILESN#Cc1ccc(N2C[C@H](NC(=O)[C@]3(F)CCNC3)C[C@H](C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C21H21F4N5O/c22-20(5-7-27-12-20)19(31)29-15-8-14(21(23,24)25)10-30(11-15)17-4-3-13(9-26)18-16(17)2-1-6-28-18/h1-4,6,14-15,27H,5,7-8,10-12H2,(H,29,31)/t14-,15+,20-/m0/s1
InChIKeyHMQHLEDJYZJTLB-MDOVXXIYSA-N
MW435.43 g/mol
LogP2.68
Rot. Bonds3

About (3S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3-fluoropyrrolidine-3-carboxamide

(3S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3-fluoropyrrolidine-3-carboxamide (PubChem CID 146329558) has the molecular formula C21H21F4N5O and a molecular weight of 435.43 g/mol. Its IUPAC name is (3S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3-fluoropyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3-fluoropyrrolidine-3-carboxamide
PubChem CID146329558
Molecular FormulaC21H21F4N5O
Molecular Weight435.43 g/mol
Exact Mass435.17
IUPAC Name(3S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3-fluoropyrrolidine-3-carboxamide
SMILESN#Cc1ccc(N2C[C@H](NC(=O)[C@]3(F)CCNC3)C[C@H](C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C21H21F4N5O/c22-20(5-7-27-12-20)19(31)29-15-8-14(21(23,24)25)10-30(11-15)17-4-3-13(9-26)18-16(17)2-1-6-28-18/h1-4,6,14-15,27H,5,7-8,10-12H2,(H,29,31)/t14-,15+,20-/m0/s1
InChIKeyHMQHLEDJYZJTLB-MDOVXXIYSA-N
XLogP2.68
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3-fluoropyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide
CID 162468267
tert-butyl (2S)-2-[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 152676520
5-[(3R,5S)-3-(piperidin-3-ylmethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile
CID 146329663
5-[3-(trifluoromethyl)-5-(4,4,4-trifluoro-2-oxobutyl)piperidin-1-yl]quinoline-8-carbonitrile
CID 148902518
5-[(3R,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;hydrochloride
CID 169078024
(2S)-2-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
CID 121411655
N-[1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3,3-dimethylbutanamide
CID 129241040
5-[3-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile
CID 164852052
N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]piperidine-3-carboxamide
CID 121411624
(2S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide
CID 121411608

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3-fluoropyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3-fluoropyrrolidine-3-carboxamide (CID 146329558) is (3S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3-fluoropyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3-fluoropyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3-fluoropyrrolidine-3-carboxamide is N#Cc1ccc(N2C[C@H](NC(=O)[C@]3(F)CCNC3)C[C@H](C(F)(F)F)C2)c2cccnc12.
What is the InChIKey of (3S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3-fluoropyrrolidine-3-carboxamide?
The InChIKey is HMQHLEDJYZJTLB-MDOVXXIYSA-N. The full InChI is InChI=1S/C21H21F4N5O/c22-20(5-7-27-12-20)19(31)29-15-8-14(21(23,24)25)10-30(11-15)17-4-3-13(9-26)18-16(17)2-1-6-28-18/h1-4,6,14-15,27H,5,7-8,10-12H2,(H,29,31)/t14-,15+,20-/m0/s1.
What are the key properties of (3S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3-fluoropyrrolidine-3-carboxamide?
(3S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3-fluoropyrrolidine-3-carboxamide has a molecular weight of 435.43 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3-fluoropyrrolidine-3-carboxamide is sourced from PubChem (CID 146329558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).