(1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[1-(oxetan-3-yl)piperidin-4-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide

C25H26F3N5O2 — CID 165124357

IUPAC(1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[1-(oxetan-3-yl)piperidin-4-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESN#Cc1ccc(N2C[C@]3(C(=O)NC4CCN(C5COC5)CC4)C[C@]3(C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C25H26F3N5O2/c26-25(27,28)24-13-23(24,22(34)31-17-5-8-32(9-6-17)18-11-35-12-18)14-33(15-24)20-4-3-16(10-29)21-19(20)2-1-7-30-21/h1-4,7,17-18H,5-6,8-9,11-15H2,(H,31,34)/t23-,24-/m0/s1
InChIKeyWRXHPZAGAWAUDZ-ZEQRLZLVSA-N
MW485.51 g/mol
LogP2.84
Rot. Bonds4

About (1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[1-(oxetan-3-yl)piperidin-4-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide

(1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[1-(oxetan-3-yl)piperidin-4-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 165124357) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is (1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[1-(oxetan-3-yl)piperidin-4-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[1-(oxetan-3-yl)piperidin-4-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide
PubChem CID165124357
Molecular FormulaC25H26F3N5O2
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC Name(1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[1-(oxetan-3-yl)piperidin-4-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESN#Cc1ccc(N2C[C@]3(C(=O)NC4CCN(C5COC5)CC4)C[C@]3(C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C25H26F3N5O2/c26-25(27,28)24-13-23(24,22(34)31-17-5-8-32(9-6-17)18-11-35-12-18)14-33(15-24)20-4-3-16(10-29)21-19(20)2-1-7-30-21/h1-4,7,17-18H,5-6,8-9,11-15H2,(H,31,34)/t23-,24-/m0/s1
InChIKeyWRXHPZAGAWAUDZ-ZEQRLZLVSA-N
XLogP2.84
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,6R)-4-(8-cyanoquinolin-5-yl)-N-[(3S,4R)-4-fluoranylpyrrolidin-3-yl]-6-methyl-morpholine-2-carboxamide
CID 118006889
N-(3,4-difluorophenyl)-N-(2-methylbenzyl)[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide
CID 53002627
6-Ethyl-4-[4-(morpholine-4-carbonyl)piperidin-1-YL]quinoline-3-carbonitrile
CID 53002705
8-[8-(Trifluoromethyl)quinolin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
CID 50969483
(2R,6R)-4-(8-cyanoquinolin-5-yl)-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-6-methylmorpholine-2-carboxamide
CID 91669195
(2R,6R)-N-(3-amino-4,4,4-trifluorobutyl)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholine-2-carboxamide
CID 118005755
(2R,6R)-4-(8-cyanoquinolin-5-yl)-N-[(4-fluoropiperidin-4-yl)methyl]-6-methylmorpholine-2-carboxamide
CID 118006536
(2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]morpholine-2-carboxamide
CID 118006557
(2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)morpholine-2-carboxamide
CID 118006561
(2R,6R)-4-(8-cyanoquinolin-5-yl)-N-(4-fluoro-1-methylpiperidin-3-yl)-6-methylmorpholine-2-carboxamide
CID 118006573
(2R,6R)-4-(8-cyanoquinolin-5-yl)-N-(3-fluoropropyl)-6-methylmorpholine-2-carboxamide
CID 118006621
(2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methyl-N-[[3-(trifluoromethyl)pyridin-2-yl]methyl]morpholine-2-carboxamide
CID 118006662

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[1-(oxetan-3-yl)piperidin-4-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[1-(oxetan-3-yl)piperidin-4-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide (CID 165124357) is (1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[1-(oxetan-3-yl)piperidin-4-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[1-(oxetan-3-yl)piperidin-4-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[1-(oxetan-3-yl)piperidin-4-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide is N#Cc1ccc(N2C[C@]3(C(=O)NC4CCN(C5COC5)CC4)C[C@]3(C(F)(F)F)C2)c2cccnc12.
What is the InChIKey of (1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[1-(oxetan-3-yl)piperidin-4-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is WRXHPZAGAWAUDZ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H26F3N5O2/c26-25(27,28)24-13-23(24,22(34)31-17-5-8-32(9-6-17)18-11-35-12-18)14-33(15-24)20-4-3-16(10-29)21-19(20)2-1-7-30-21/h1-4,7,17-18H,5-6,8-9,11-15H2,(H,31,34)/t23-,24-/m0/s1.
What are the key properties of (1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[1-(oxetan-3-yl)piperidin-4-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide?
(1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[1-(oxetan-3-yl)piperidin-4-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 485.51 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[1-(oxetan-3-yl)piperidin-4-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 165124357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).