[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone

C35H33F6N5O — CID 91381245

IUPAC[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(-c2ccncc2)cc(C(F)(F)F)c1)N1CCN(CCN2CCc3ncccc3C2)C[C@H]1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C35H33F6N5O/c36-34(37,38)29-5-3-24(4-6-29)18-31-23-45(15-14-44-13-9-32-26(22-44)2-1-10-43-32)16-17-46(31)33(47)28-19-27(25-7-11-42-12-8-25)20-30(21-28)35(39,40)41/h1-8,10-12,19-21,31H,9,13-18,22-23H2/t31-/m1/s1
InChIKeyDLGLWURCSBTVQJ-WJOKGBTCSA-N
MW653.67 g/mol
LogP6.61
Rot. Bonds7

About [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone

[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone (PubChem CID 91381245) has the molecular formula C35H33F6N5O and a molecular weight of 653.67 g/mol. Its IUPAC name is [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone
PubChem CID91381245
Molecular FormulaC35H33F6N5O
Molecular Weight653.67 g/mol
Exact Mass653.26
IUPAC Name[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(-c2ccncc2)cc(C(F)(F)F)c1)N1CCN(CCN2CCc3ncccc3C2)C[C@H]1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C35H33F6N5O/c36-34(37,38)29-5-3-24(4-6-29)18-31-23-45(15-14-44-13-9-32-26(22-44)2-1-10-43-32)16-17-46(31)33(47)28-19-27(25-7-11-42-12-8-25)20-30(21-28)35(39,40)41/h1-8,10-12,19-21,31H,9,13-18,22-23H2/t31-/m1/s1
InChIKeyDLGLWURCSBTVQJ-WJOKGBTCSA-N
XLogP6.61
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.67
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,4-Dimethyl-pyridin-3-yl)-(4-methyl-4-{3-methyl-4-[1-(4-trifluoromethyl-phenyl)-ethyl]-piperazin-1-yl}-piperidin-1-yl)-methanone
CID 464036
((2R,4S)-2-Benzyl-4-((quinolin-4-ylmethyl)amino)piperidin-1-yl)(3,5-dimethylphenyl)methanone
CID 9869033
N-(3,5-bis(trifluoromethyl)benzyl)-N,7-dimethyl-8-oxo-5-p-tolyl-7,8-dihydro-1,7-naphthyridine-6-carboxamide
CID 9871754
7-Methyl-8-oxo-5-P-tolyl-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (S)-[(S)-1-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-methyl-amide (enantiomeric mix)
CID 10053205
(S)-N-(1-(Pyridin-2-YL)ethyl)-5-(4-(trifluoromethyl)phenyl)-2-naphthamide
CID 146909371
N,N-diethyl-4-(1-piperazinyl(8-quinolinyl)methyl)benzamide
CID 9801260
7-(3,5-Bis-trifluoromethyl-benzyl)-5-P-tolyl-8,9,10,11-tetrahydro-7H-1,7,11A-triaza-cycloocta[B]naphthalene-6,12-dione (atropisomeric mix)
CID 9855000
5-(4-Fluoro-phenyl)-7-methyl-8-oxo-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 9871891
2-[3,5-Bis(trifluoromethyl)benzyl]-2,3,4,5-tetrahydro-4alpha-methyl-12-(4-methylphenyl)-8-aza[1,4]diazepino[1,2-b]isoquinoline-1,7-dione
CID 10144275
7-Methyl-8-oxo-5-phenyl-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 10369373
7-[3,5-Bis(trifluoromethyl)benzyl]-6,7,8,9,10,12-hexahydro-5-(4-methylphenyl)-6,12-dioxo[1,4)diazepino[2,1-g][1,7]naphthyridine
CID 10816374
4-Phenyl-quinoline-3-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 11248796

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone (CID 91381245) is [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone is O=C(c1cc(-c2ccncc2)cc(C(F)(F)F)c1)N1CCN(CCN2CCc3ncccc3C2)C[C@H]1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is DLGLWURCSBTVQJ-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H33F6N5O/c36-34(37,38)29-5-3-24(4-6-29)18-31-23-45(15-14-44-13-9-32-26(22-44)2-1-10-43-32)16-17-46(31)33(47)28-19-27(25-7-11-42-12-8-25)20-30(21-28)35(39,40)41/h1-8,10-12,19-21,31H,9,13-18,22-23H2/t31-/m1/s1.
What are the key properties of [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone?
[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 653.67 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 91381245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).