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

C35H35F4N5O2 — CID 91042989

IUPAC[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc(C[C@@H]2CN(CCN3CCc4ncccc4C3)CCN2C(=O)c2cc(-c3ccncc3)cc(C(F)(F)F)c2)ccc1F
InChIInChI=1S/C35H35F4N5O2/c1-46-33-18-24(4-5-31(33)36)17-30-23-43(14-13-42-12-8-32-26(22-42)3-2-9-41-32)15-16-44(30)34(45)28-19-27(25-6-10-40-11-7-25)20-29(21-28)35(37,38)39/h2-7,9-11,18-21,30H,8,12-17,22-23H2,1H3/t30-/m1/s1
InChIKeyQRAGLDBBYJFQQX-SSEXGKCCSA-N
MW633.69 g/mol
LogP5.74
Rot. Bonds8

About [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[(4-fluoro-3-methoxyphenyl)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-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone (PubChem CID 91042989) has the molecular formula C35H35F4N5O2 and a molecular weight of 633.69 g/mol. Its IUPAC name is [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[(4-fluoro-3-methoxyphenyl)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-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone
PubChem CID91042989
Molecular FormulaC35H35F4N5O2
Molecular Weight633.69 g/mol
Exact Mass633.27
IUPAC Name[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc(C[C@@H]2CN(CCN3CCc4ncccc4C3)CCN2C(=O)c2cc(-c3ccncc3)cc(C(F)(F)F)c2)ccc1F
InChIInChI=1S/C35H35F4N5O2/c1-46-33-18-24(4-5-31(33)36)17-30-23-43(14-13-42-12-8-32-26(22-42)3-2-9-41-32)15-16-44(30)34(45)28-19-27(25-6-10-40-11-7-25)20-29(21-28)35(37,38)39/h2-7,9-11,18-21,30H,8,12-17,22-23H2,1H3/t30-/m1/s1
InChIKeyQRAGLDBBYJFQQX-SSEXGKCCSA-N
XLogP5.74
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.69
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Biarylether amide quinoline, 4f
CID 44472996
[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-methoxyphenyl]-2-pyridinyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone
CID 16041121
1-[4-[4-[4-[2,6-Bis(4-methoxyphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 45375927
(4-fluorophenyl)-[3-(phenoxymethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 57412058
[4-(3-Methoxybenzoyl)piperazin-1-yl]-[4-(6-methyl-3-pyridinyl)phenyl]methanone
CID 122189057
[4-(7-Methoxyquinolin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139473480
Acq090
CID 11443899
[4-(3-Methoxybenzyl)piperazin-1-yl][6-methyl-2-(pyridin-4-yl)quinolin-4-yl]methanone
CID 1261545
N-(trans-4-(2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl)cyclohexyl)quinoline-4-carboxamide
CID 44406616
N-(trans-4-(2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl)cyclohexyl)quinoline-6-carboxamide
CID 44406717
N-(trans-4-(2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl)cyclohexyl)quinoline-8-carboxamide
CID 44406735
N-[(3-methoxyphenyl)methyl]-2-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 44527388

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[(4-fluoro-3-methoxyphenyl)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-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone (CID 91042989) is [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[(4-fluoro-3-methoxyphenyl)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-fluoro-3-methoxyphenyl)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-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone is COc1cc(C[C@@H]2CN(CCN3CCc4ncccc4C3)CCN2C(=O)c2cc(-c3ccncc3)cc(C(F)(F)F)c2)ccc1F.
What is the InChIKey of [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is QRAGLDBBYJFQQX-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H35F4N5O2/c1-46-33-18-24(4-5-31(33)36)17-30-23-43(14-13-42-12-8-32-26(22-42)3-2-9-41-32)15-16-44(30)34(45)28-19-27(25-6-10-40-11-7-25)20-29(21-28)35(37,38)39/h2-7,9-11,18-21,30H,8,12-17,22-23H2,1H3/t30-/m1/s1.
What are the key properties of [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[(4-fluoro-3-methoxyphenyl)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-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 633.69 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 91042989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).